source: tutorials/tutorial4/FAP.cif @ 1198

Last change on this file since 1198 was 1198, checked in by toby, 10 years ago

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File size: 876 bytes
Line 
1data_Fluoroapatite
2# from FAP.EXP
3_audit_creation_date                2012-06-22T13:58:37
4_symmetry_space_group_name_H-M      'P 63/m'
5_cell_length_a      9.372000
6_cell_length_b      9.372000
7_cell_length_c      6.886000
8_cell_angle_alpha      90.0000
9_cell_angle_beta      90.0000
10_cell_angle_gamma      120.0000
11loop_
12  _atom_site_label
13 _atom_site_type_symbol
14 _atom_site_fract_x
15 _atom_site_fract_y
16 _atom_site_fract_z
17 _atom_site_B_iso_or_equiv
18 _atom_site_occupancy
19CA1 CA 0.33333 0.66667 0.00100 0.39478350912399995 1.00000
20CA2 CA 0.24200 0.99200 0.25000 0.39478350912399995 1.00000
21P3 P 0.39700 0.36700 0.25000 0.39478350912399995 1.00000
22F4 F 0.00000 0.00000 0.25000 0.7895670182479999 1.00000
23O5 O 0.32500 0.48500 0.25000 0.39478350912399995 1.00000
24O6 O 0.59100 0.46900 0.25000 0.39478350912399995 1.00000
25O7 O 0.34000 0.25800 0.07000 0.39478350912399995 1.00000
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