source: Tutorials/Simulation/data/CuCr2O4.cif

Last change on this file was 4946, checked in by vondreele, 6 months ago

delete 2dtexture - will be rebuilt

  • Property svn:mime-type set to text/html
File size: 1.9 KB
Line 
1data_2p10h
2
3# phase info for CuCr2O4 follows
4_pd_phase_name  CuCr2O4
5_cell_length_a  7.712699
6_cell_length_b  8.543299
7_cell_length_c  8.536427
8_cell_angle_alpha  90
9_cell_angle_beta   90
10_cell_angle_gamma  90
11_cell_volume  562.481
12_symmetry_cell_setting  orthorhombic
13_symmetry_space_group_name_H-M  Fddd
14loop_
15    _space_group_symop_id
16    _space_group_symop_operation_xyz
17     1  x,y,z
18     2  -x,1/4+y,1/4+z
19     3  1/4+x,-y,1/4+z
20     4  3/4-x,1/4-y,1/2+z
21     5  -x,-y,-z
22     6  x,3/4-y,3/4-z
23     7  3/4-x,y,3/4-z
24     8  1/4+x,3/4+y,1/2-z
25     9  x,1/2+y,1/2+z
26    10  -x,3/4+y,3/4+z
27    11  1/4+x,1/2-y,3/4+z
28    12  3/4-x,3/4-y,z
29    13  -x,1/2-y,1/2-z
30    14  x,1/4-y,1/4-z
31    15  3/4-x,1/2+y,1/4-z
32    16  1/4+x,1/4+y,-z
33    17  1/2+x,y,1/2+z
34    18  1/2-x,1/4+y,3/4+z
35    19  3/4+x,-y,3/4+z
36    20  1/4-x,1/4-y,z
37    21  1/2-x,-y,1/2-z
38    22  1/2+x,3/4-y,1/4-z
39    23  1/4-x,y,1/4-z
40    24  3/4+x,3/4+y,-z
41    25  1/2+x,1/2+y,z
42    26  1/2-x,3/4+y,1/4+z
43    27  3/4+x,1/2-y,1/4+z
44    28  1/4-x,3/4-y,1/2+z
45    29  1/2-x,1/2-y,-z
46    30  1/2+x,1/4-y,3/4-z
47    31  1/4-x,1/2+y,3/4-z
48    32  3/4+x,1/4+y,1/2-z
49
50# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
51loop_
52   _atom_site_label
53   _atom_site_type_symbol
54   _atom_site_fract_x
55   _atom_site_fract_y
56   _atom_site_fract_z
57   _atom_site_occupancy
58   _atom_site_adp_type
59   _atom_site_U_iso_or_equiv
60   _atom_site_symmetry_multiplicity
61Cu     Cu   0.12500     0.12500     0.12500     1.000      Uiso 0.000      8   
62Cr     Cr   0.50000     0.50000     0.50000     1.000      Uiso 0.000      16 
63O      O    0.24582     0.26828     0.26736     1.000      Uiso -0.004     32 
64
65loop_  _atom_type_symbol _atom_type_number_in_cell
66  Cr   16
67  Cu   8
68  O    32
69
70# Note that Z affects _cell_formula_sum and _weight
71_cell_formula_units_Z  8
72_chemical_formula_sum  "Cr2 Cu O4"
73_chemical_formula_weight  231.53
74#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
Note: See TracBrowser for help on using the repository browser.