Mercurial > repos > muon-spectroscopy-computational-project > cif2cell

diff test-data/diamond.cif @ 0:53df1118d404 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:15:39 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/diamond.cif	Thu Aug 25 16:15:39 2022 +0000
@@ -0,0 +1,26 @@
+data_image0
+_cell_length_a       2.52437
+_cell_length_b       2.52437
+_cell_length_c       2.52437
+_cell_angle_alpha    60
+_cell_angle_beta     60
+_cell_angle_gamma    60
+
+_symmetry_space_group_name_H-M    "P 1"
+_symmetry_int_tables_number       1
+
+loop_
+  _symmetry_equiv_pos_as_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_label
+  _atom_site_occupancy
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_thermal_displace_type
+  _atom_site_B_iso_or_equiv
+  _atom_site_type_symbol
+  C1       1.0000 0.00000  0.00000  0.00000  Biso   1.000  C
+  C2       1.0000 0.25000  0.25000  0.25000  Biso   1.000  C