# HG changeset patch
# User muon-spectroscopy-computational-project
# Date 1701429456 0
# Node ID 0d13d09ff6b1a80fe9cca30cae9f6e4bd6ac5579
# Parent  e5f1ac42b0639252b44fc25659075b444335852b
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit bb4b06ffc1264bd7cf5ffcfa855732768eea5a10

diff -r e5f1ac42b063 -r 0d13d09ff6b1 cif2cell.xml
--- a/cif2cell.xml	Tue Jul 18 13:25:43 2023 +0000
+++ b/cif2cell.xml	Fri Dec 01 11:17:36 2023 +0000
@@ -4,12 +4,13 @@
         <!-- version of underlying tool (PEP 440) -->
         <token name="@TOOL_VERSION@">2.0.0a3</token>
         <!-- version of this tool wrapper (integer) -->
-        <token name="@WRAPPER_VERSION@">2</token>
+        <token name="@WRAPPER_VERSION@">3</token>
     </macros>
     <creator>
         <person givenName="Anish" familyName="Mudaraddi" identifier="https://orcid.org/0000-0002-2135-2705"/>
         <person givenName="Eli" familyName="Chadwick" url="https://github.com/elichad" identifier="https://orcid.org/0000-0002-0035-6475"/>
         <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin" identifier="https://orcid.org/0000-0002-6279-7823"/>
+        <person givenName="Maitrayee" familyName="Singh" url="https://github.com/MyTreeSings"/>
         <organization url="https://muon-spectroscopy-computational-project.github.io/index.html" name="The Muon Spectroscopy Computational Project"/>
     </creator>
     <requirements>
@@ -18,10 +19,13 @@
     <command detect_errors="exit_code"><![CDATA[
         file_name=\$(sed 's/ //g' <<< '$file.name') &&
         ln -s '$file' \$file_name &&
-        cif2cell -f \$file_name -p castep -o out.cell
+        cif2cell -f \$file_name -p castep -o out.cell $no_reduce $vca $cartesian
     ]]></command>
     <inputs>
         <param type="data" argument="--file" format="cif" label="Structure file to Convert (.cif)" />
+        <param argument="--no-reduce" type="boolean" truevalue="--no-reduce" falsevalue="" label="Do you want to construct a primitive cell using --no-reduce?" help="Use a cif file to convert into a structural (cell) file." />
+        <param argument="--vca" type="boolean" truevalue="--vca" falsevalue="" label="Do you want to set up an alloy using Virtual Crystal Approximation?" help="Use a cif file to convert into a structural (cell) file." />
+        <param argument="--cartesian" type="boolean" truevalue="--cartesian" falsevalue="" label="Do you want to generate any output in cartesian coordinates?" help="Use a cif file to convert into a structural (cell) file." />
     </inputs>
     <outputs>
         <data label="Conversion of $file.name to .cell" name="out_cell" format="cell" from_work_dir="out.cell" />
@@ -35,10 +39,31 @@
             <param name="file" value="diamond.cif" ftype="cif" />
             <output name="out_cell" file="diamond_out.cell" compare="diff" lines_diff="2" ftype="cell" />
         </test>
+        <test expect_num_outputs="1">
+            <param name="file" value="Si.cif" ftype="cif" />
+            <param name="no_reduce" value="--no-reduce" />
+            <output name="out_cell" file="Si_no_reduce_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
+        <test expect_num_outputs="1">
+            <param name="file" value="Si.cif" ftype="cif" />
+            <param name="vca" value="--vca" />
+            <output name="out_cell" file="Si_vca_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
+        <test expect_num_outputs="1">
+            <param name="file" value="Si.cif" ftype="cif" />
+            <param name="cartesian" value="--cartesian" />
+            <output name="out_cell" file="Si_cartesian_out.cell" compare="diff" lines_diff="2" ftype="cell" />
+        </test>
     </tests>
     <help><![CDATA[
         usage: cif2cell -f file.cif -p castep -o file.cell
+        
+        Do not reduce to primitve cell: cif2cell -f file.cif -p castep -o file.cell --no-reduce
 
+        Set up an alloy using virtual crystal approximation: cif2cell -f file.cif -p castep -o file.cell --vca
+
+        Make the program generate any output in cartesian coordinates: cif2cell -f file.cif -p castep -o file.cell --cartesian
+        
         Given an input ``.cif`` structure file, convert to an equivalent ``.cell``
         structure file for use with electronic structure program CASTEP.
 
@@ -55,4 +80,4 @@
     <citations>
         <citation type="doi">10.1016/j.cpc.2011.01.013</citation>
     </citations>
-</tool>
\ No newline at end of file
+</tool>
diff -r e5f1ac42b063 -r 0d13d09ff6b1 test-data/Si_cartesian_out.cell
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si_cartesian_out.cell	Fri Dec 01 11:17:36 2023 +0000
@@ -0,0 +1,269 @@
+#************************************************************************************
+#*                   Generated by cif2cell 2.0.0 2023-10-19 9:39                    *
+#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
+#*                                                                                  *
+#*                Data obtained from ICSD. Reference number : 51688                 *
+#*                                  Si   (Silicon)                                  *
+#*        Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001)        *
+#************************************************************************************
+
+%BLOCK LATTICE_CART
+ang    # angstrom units
+   2.715265000000000   2.715265000000000   0.000000000000000
+   2.715265000000000   0.000000000000000   2.715265000000000
+   0.000000000000000   2.715265000000000   2.715265000000000
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_ABS
+ang    # angstrom units
+Si   0.000000000000000   0.000000000000000   0.000000000000000 
+Si   1.357632500000000   1.357632500000000   1.357632500000000 
+%ENDBLOCK POSITIONS_ABS
+
+# Commented out pseudopotential block for easy editing
+#%BLOCK SPECIES_POT
+# Si  Si_00.usp
+#%ENDBLOCK SPECIES_POT
+
+%BLOCK SYMMETRY_OPS
+# Symm. op. 1
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 2
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 3
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 4
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 5
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 6
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 7
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 8
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 9
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 10
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 11
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 12
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 13
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 14
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 15
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 16
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 17
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 18
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 19
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 20
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 21
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 22
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 23
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 24
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 25
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 26
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 27
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 28
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 29
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 30
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 31
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 32
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 33
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 34
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 35
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 36
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 37
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 38
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 39
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 40
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 41
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 42
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 43
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 44
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 45
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 46
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 47
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 48
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+%ENDBLOCK SYMMETRY_OPS
diff -r e5f1ac42b063 -r 0d13d09ff6b1 test-data/Si_no_reduce_out.cell
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si_no_reduce_out.cell	Fri Dec 01 11:17:36 2023 +0000
@@ -0,0 +1,994 @@
+#************************************************************************************
+#*                   Generated by cif2cell 2.0.0 2023-10-19 9:28                    *
+#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
+#*                                                                                  *
+#*                Data obtained from ICSD. Reference number : 51688                 *
+#*                                  Si   (Silicon)                                  *
+#*        Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001)        *
+#************************************************************************************
+
+%BLOCK LATTICE_CART
+ang    # angstrom units
+   5.430530000000000   0.000000000000000   0.000000000000000
+   0.000000000000000   5.430530000000000   0.000000000000000
+   0.000000000000000   0.000000000000000   5.430530000000000
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_FRAC
+Si   0.000000000000000   0.000000000000000   0.000000000000000 
+Si   0.750000000000000   0.750000000000000   0.250000000000000 
+Si   0.500000000000000   0.000000000000000   0.500000000000000 
+Si   0.750000000000000   0.250000000000000   0.750000000000000 
+Si   0.000000000000000   0.500000000000000   0.500000000000000 
+Si   0.250000000000000   0.250000000000000   0.250000000000000 
+Si   0.250000000000000   0.750000000000000   0.750000000000000 
+Si   0.500000000000000   0.500000000000000   0.000000000000000 
+%ENDBLOCK POSITIONS_FRAC
+
+# Commented out pseudopotential block for easy editing
+#%BLOCK SPECIES_POT
+# Si  Si_00.usp
+#%ENDBLOCK SPECIES_POT
+
+%BLOCK SYMMETRY_OPS
+# Symm. op. 1
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 2
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 3
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 4
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 5
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 6
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 7
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 8
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 9
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 10
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 11
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 12
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 13
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 14
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 15
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 16
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 17
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 18
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 19
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 20
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 21
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 22
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 23
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 24
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 25
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 26
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 27
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 28
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 29
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 30
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 31
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 32
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 33
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 34
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 35
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 36
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 37
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 38
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 39
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 40
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 41
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 42
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 43
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 44
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 45
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 46
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 47
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 48
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 49
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 50
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 51
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 52
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 53
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 54
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 55
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 56
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 57
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 58
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 59
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 60
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 61
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 62
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 63
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 64
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 65
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 66
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 67
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 68
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 69
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 70
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 71
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 72
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 73
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 74
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 75
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 76
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 77
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 78
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 79
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 80
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 81
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 82
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 83
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 84
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 85
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 86
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 87
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 88
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 89
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 90
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 91
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 92
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 93
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 94
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 95
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 96
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 97
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 98
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 99
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 100
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 101
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 102
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 103
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 104
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 105
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 106
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 107
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.000000000000000   0.500000000000000 
+# Symm. op. 108
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 109
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 110
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 111
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 112
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 113
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 114
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 115
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.500000000000000   0.500000000000000 
+# Symm. op. 116
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 117
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 118
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 119
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 120
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.500000000000000   0.500000000000000   0.000000000000000 
+# Symm. op. 121
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 122
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 123
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 124
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 125
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 126
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 127
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 128
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 129
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 130
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 131
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 132
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 133
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 134
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 135
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 136
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 137
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 138
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 139
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 140
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 141
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 142
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 143
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 144
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 145
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 146
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 147
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 148
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 149
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 150
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 151
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 152
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 153
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 154
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 155
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 156
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 157
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 158
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 159
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 160
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 161
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 162
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 163
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 164
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 165
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 166
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 167
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 168
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 169
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 170
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 171
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 172
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 173
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 174
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 175
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 176
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 177
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 178
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 179
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 180
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 181
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 182
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 183
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 184
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 185
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 186
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+# Symm. op. 187
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.750000000000000   0.250000000000000 
+# Symm. op. 188
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 189
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 190
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 191
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.750000000000000   0.250000000000000   0.750000000000000 
+# Symm. op. 192
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.750000000000000   0.750000000000000 
+%ENDBLOCK SYMMETRY_OPS
diff -r e5f1ac42b063 -r 0d13d09ff6b1 test-data/Si_vca_out.cell
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Si_vca_out.cell	Fri Dec 01 11:17:36 2023 +0000
@@ -0,0 +1,268 @@
+#************************************************************************************
+#*                   Generated by cif2cell 2.0.0 2023-10-19 9:36                    *
+#*  T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
+#*                                                                                  *
+#*                Data obtained from ICSD. Reference number : 51688                 *
+#*                                  Si   (Silicon)                                  *
+#*        Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001)        *
+#************************************************************************************
+
+%BLOCK LATTICE_CART
+ang    # angstrom units
+   2.715265000000000   2.715265000000000   0.000000000000000
+   2.715265000000000   0.000000000000000   2.715265000000000
+   0.000000000000000   2.715265000000000   2.715265000000000
+%ENDBLOCK LATTICE_CART
+
+%BLOCK POSITIONS_FRAC
+Si   0.000000000000000   0.000000000000000   0.000000000000000 
+Si   0.250000000000000   0.250000000000000   0.250000000000000 
+%ENDBLOCK POSITIONS_FRAC
+
+# Commented out pseudopotential block for easy editing
+#%BLOCK SPECIES_POT
+# Si  Si_00.usp
+#%ENDBLOCK SPECIES_POT
+
+%BLOCK SYMMETRY_OPS
+# Symm. op. 1
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 2
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 3
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 4
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 5
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 6
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 7
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 8
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 9
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 10
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 11
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 12
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 13
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 14
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 15
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 16
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 17
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 18
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 19
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 20
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 21
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 22
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 23
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 24
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   0.000000000000000 
+# Symm. op. 25
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 26
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 27
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 28
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 29
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 30
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 31
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 32
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 33
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 34
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 35
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 36
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 37
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 38
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 39
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 40
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 41
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 42
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 43
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 44
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 45
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 46
+  0.000000000000000   0.000000000000000   1.000000000000000 
+ -1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 47
+  0.000000000000000   1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.000000000000000   0.000000000000000  -1.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+# Symm. op. 48
+  0.000000000000000   0.000000000000000   1.000000000000000 
+  0.000000000000000  -1.000000000000000   0.000000000000000 
+  1.000000000000000   0.000000000000000   0.000000000000000 
+  0.250000000000000   0.250000000000000   0.250000000000000 
+%ENDBLOCK SYMMETRY_OPS