source: Tutorials/PythonScript/data/PbSO4-Wyckoff.cif

Last change on this file was 4946, checked in by vondreele, 12 months ago

delete 2dtexture - will be rebuilt

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1 
2######################################################################
3data_pbso4-phase
4
5# phase info for PbSO4 follows
6_pd_phase_name  PbSO4
7_cell_length_a  8.48
8_cell_length_b  5.398
9_cell_length_c  6.958
10_cell_angle_alpha  90
11_cell_angle_beta   90
12_cell_angle_gamma  90
13_cell_volume  318.503
14_symmetry_cell_setting  orthorhombic
15_symmetry_space_group_name_H-M  "P n m a"
16loop_
17    _space_group_symop_id
18    _space_group_symop_operation_xyz
19     1  x,y,z
20     2  1/2-x,1/2+y,1/2+z
21     3  x,1/2-y,z
22     4  1/2-x,-y,1/2+z
23     5  -x,-y,-z
24     6  1/2+x,1/2-y,1/2-z
25     7  -x,1/2+y,-z
26     8  1/2+x,y,1/2-z
27
28# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
29loop_
30   _atom_site_label
31   _atom_site_type_symbol
32   _atom_site_fract_x
33   _atom_site_fract_y
34   _atom_site_fract_z
35   _atom_site_occupancy
36   _atom_site_adp_type
37   _atom_site_U_iso_or_equiv
38   _atom_site_symmetry_multiplicity
39Pb     Pb   0.18820     0.25000     0.16700     1.000      Uiso 0.010      4   
40S      S    0.06300     0.25000     0.68600     1.000      Uiso 0.010      4   
41O1     O    -0.09500    0.25000     0.60000     1.000      Uiso 0.010      4   
42O2     O    0.18100     0.25000     0.54300     1.000      Uiso 0.010      4   
43O3     O    0.08500     0.02600     0.80600     1.000      Uiso 0.010      8   
44
45loop_  _atom_type_symbol _atom_type_number_in_cell
46  O    16
47  Pb   4
48  S    4
49
50# Note that Z affects _cell_formula_sum and _weight
51_cell_formula_units_Z  4
52_chemical_formula_sum  "O4 Pb S"
53_chemical_formula_weight  303.26
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