source: Examples/scripts/shell/9016667.cif @ 3028

Last change on this file since 3028 was 3028, checked in by odonnell, 4 years ago

example scripts

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1#------------------------------------------------------------------------------
2#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
3#$Revision: 86000 $
4#$URL: svn://www.crystallography.net/cod/cif/9/01/66/9016667.cif $
5#------------------------------------------------------------------------------
6#
7# This file is available in the Crystallography Open Database (COD),
8# http://www.crystallography.net/. The original data for this entry
9# were provided the American Mineralogist Crystal Structure Database,
10# http://rruff.geo.arizona.edu/AMS/amcsd.php
11#
12# The file may be used within the scientific community so long as
13# proper attribution is given to the journal article from which the
14# data were obtained.
15#
16data_9016667
17loop_
18_publ_author_name
19'Kondrashev, Y. D.'
20'Zaslavskii, A. I.'
21_publ_section_title
22;
23 The structure of the modifications of manganese oxide
24;
25_journal_name_full               'Izvestiya Akademii Nauk SSSR'
26_journal_page_first              179
27_journal_page_last               186
28_journal_volume                  15
29_journal_year                    1951
30_chemical_formula_sum            'Mn O2'
31_space_group_IT_number           87
32_symmetry_space_group_name_Hall  '-I 4'
33_symmetry_space_group_name_H-M   'I 4/m'
34_cell_angle_alpha                90
35_cell_angle_beta                 90
36_cell_angle_gamma                90
37_cell_length_a                   9.815
38_cell_length_b                   9.815
39_cell_length_c                   2.847
40_cell_volume                     274.264
41_database_code_amcsd             0017792
42_exptl_crystal_density_diffrn    4.211
43_cod_original_cell_volume        274.263
44_cod_database_code               9016667
45_amcsd_formula_title             MnO2
46loop_
47_space_group_symop_operation_xyz
48x,y,z
491/2+x,1/2+y,1/2+z
50y,-x,-z
511/2+y,1/2-x,1/2-z
52-y,x,z
531/2-y,1/2+x,1/2+z
54x,y,-z
551/2+x,1/2+y,1/2-z
56-x,-y,z
571/2-x,1/2-y,1/2+z
58-y,x,-z
591/2-y,1/2+x,1/2-z
60y,-x,z
611/2+y,1/2-x,1/2+z
62-x,-y,-z
631/2-x,1/2-y,1/2-z
64loop_
65_atom_site_label
66_atom_site_fract_x
67_atom_site_fract_y
68_atom_site_fract_z
69Mn 0.33000 0.15000 0.50000
70O1 0.20500 0.16000 0.00000
71O2 0.45800 0.16000 0.00000
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