source: Examples/scripts/python/mno2_refined_873.cif @ 4917

Last change on this file since 4917 was 3028, checked in by odonnell, 6 years ago

example scripts
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1 
2######################################################################
3data_MnO2_6X5-00873
4
5# phase info for Mn O2 follows
6_pd_phase_name  "Mn O2"
7_cell_length_a  9.26815
8_cell_length_c  2.71372
9_cell_length_b  9.26815
10_cell_angle_beta  90.0000
11_cell_angle_gamma  90.0000
12_cell_volume  233.105
13_cell_angle_alpha  90.0000
14_symmetry_cell_setting  tetragonal
15_symmetry_space_group_name_H-M  "I 4/m"
16loop_
17    _space_group_symop_id
18    _space_group_symop_operation_xyz
19     1  x,y,z
20     2  -y,x,z
21     3  -x,-y,z
22     4  y,-x,z
23     5  -x,-y,-z
24     6  y,-x,-z
25     7  x,y,-z
26     8  -y,x,-z
27     9  1/2+x,1/2+y,1/2+z
28    10  1/2-y,1/2+x,1/2+z
29    11  1/2-x,1/2-y,1/2+z
30    12  1/2+y,1/2-x,1/2+z
31    13  1/2-x,1/2-y,1/2-z
32    14  1/2+y,1/2-x,1/2-z
33    15  1/2+x,1/2+y,1/2-z
34    16  1/2-y,1/2+x,1/2-z
35
36# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
37loop_
38   _atom_site_label
39   _atom_site_type_symbol
40   _atom_site_fract_x
41   _atom_site_fract_y
42   _atom_site_fract_z
43   _atom_site_occupancy
44   _atom_site_adp_type
45   _atom_site_U_iso_or_equiv
46   _atom_site_symmetry_multiplicity
47Mn     Mn4+ 0.33207(24) 0.14969(22) 0.50000     1.000      Uiso 0.0017(6)  8   
48O1     O2-  0.1994(6)   0.1574(8)   0.00000     1.000      Uiso 0.0143(25) 8   
49O2     O2-  0.4621(7)   0.1640(5)   0.00000     1.000      Uiso -0.0047(17) 8   
50O5     O2-  0.50000     0.50000     0.50000     0.849(14)  Uiso 0.010      2   
51
52loop_  _atom_type_symbol _atom_type_number_in_cell
53  Mn   8
54  O    17.699
55
56# Note that Z affects _cell_formula_sum and _weight
57_cell_formula_units_Z  8
58_chemical_formula_sum  "Mn O2.212"
59_chemical_formula_weight  90.33
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