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lines changed Original file line number Diff line number Diff line change @@ -11,8 +11,8 @@ _cell_length_a 5.12952
1111_cell_length_b 5.12952
1212_cell_length_c 5.12952
1313_cell_volume 134.968
14- _cgraph_comments 'Praezisionsbestimmung von Gitterkonstanten hygroskopischer
15- Verbindungen (Li Cl. Na Br).
14+ _cgraph_comments 'Praezisionsbestimmung von Gitterkonstanten hygroskopischer
15+ Verbindungen (Li Cl. Na Br).
1616'
1717_cgraph_title 'Lithium Chloride'
1818_chemical_formula_sum 'Li Cl'
Original file line number Diff line number Diff line change 1- data_TeI
2- _audit_creation_date 2011-02-15
3-
4- _symmetry_space_group_name_H-M 'C 1 2/m 1'
5-
6- _cell_length_a 15.383
7- _cell_length_b 4.182
8- _cell_length_c 11.999
9- _cell_angle_alpha 90
10- _cell_angle_beta 128.09
11- _cell_angle_gamma 90
12-
13- loop_
14- _atom_site_label
15- _atom_site_type_symbol
16- _atom_site_fract_x
17- _atom_site_fract_y
18- _atom_site_fract_z
19- _atom_site_U_iso_or_equiv
20- _atom_site_adp_type
21- _atom_site_occupancy
22- Te1 Te1+ 0.306590 0.000000 0.185920 0.019227 Uani 1.0000
23- Te2 Te1+ 0.429170 0.500000 0.168170 0.019784 Uani 1.0000
24- I1 I1- 0.153740 0.500000 0.182510 0.024813 Uani 1.0000
25- I2 I1- 0.610730 0.500000 0.448390 0.026878 Uani 1.0000
26- loop_
27- _atom_site_aniso_label
28- _atom_site_aniso_U_11
29- _atom_site_aniso_U_22
30- _atom_site_aniso_U_33
31- _atom_site_aniso_U_12
32- _atom_site_aniso_U_13
33- _atom_site_aniso_U_23
34- Te1 0.021100 0.019500 0.016000 0.000000 0.010900 0.000000
35- Te2 0.022300 0.018000 0.025400 0.000000 0.017900 0.000000
36- I1 0.025000 0.023400 0.034500 0.000000 0.022600 0.000000
37- I2 0.023400 0.029500 0.025300 0.000000 0.013800 0.000000
1+ data_TeI
2+ _audit_creation_date 2011-02-15
3+
4+ _symmetry_space_group_name_H-M 'C 1 2/m 1'
5+
6+ _cell_length_a 15.383
7+ _cell_length_b 4.182
8+ _cell_length_c 11.999
9+ _cell_angle_alpha 90
10+ _cell_angle_beta 128.09
11+ _cell_angle_gamma 90
12+
13+ loop_
14+ _atom_site_label
15+ _atom_site_type_symbol
16+ _atom_site_fract_x
17+ _atom_site_fract_y
18+ _atom_site_fract_z
19+ _atom_site_U_iso_or_equiv
20+ _atom_site_adp_type
21+ _atom_site_occupancy
22+ Te1 Te1+ 0.306590 0.000000 0.185920 0.019227 Uani 1.0000
23+ Te2 Te1+ 0.429170 0.500000 0.168170 0.019784 Uani 1.0000
24+ I1 I1- 0.153740 0.500000 0.182510 0.024813 Uani 1.0000
25+ I2 I1- 0.610730 0.500000 0.448390 0.026878 Uani 1.0000
26+ loop_
27+ _atom_site_aniso_label
28+ _atom_site_aniso_U_11
29+ _atom_site_aniso_U_22
30+ _atom_site_aniso_U_33
31+ _atom_site_aniso_U_12
32+ _atom_site_aniso_U_13
33+ _atom_site_aniso_U_23
34+ Te1 0.021100 0.019500 0.016000 0.000000 0.010900 0.000000
35+ Te2 0.022300 0.018000 0.025400 0.000000 0.017900 0.000000
36+ I1 0.025000 0.023400 0.034500 0.000000 0.022600 0.000000
37+ I2 0.023400 0.029500 0.025300 0.000000 0.013800 0.000000
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