/usr/share/avogadro/crystals/selenides/Sb2Se3-Antimonselite.cif is in avogadro-data 1.2.0-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 | #------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007437
loop_
_publ_author_name
'Tideswell, N. W.'
'Kruse, F. H.'
'McCullough, J. D.'
_publ_section_title
;
The crystal structure of antimony selenide, Sb2Se3
Locality: synthetic
;
_journal_name_full 'Acta Crystallographica'
_journal_page_first 99
_journal_page_last 102
_journal_volume 10
_journal_year 1957
_chemical_formula_sum 'Sb2 Se3'
_chemical_name_mineral Antimonselite
_space_group_IT_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 11.62
_cell_length_b 11.77
_cell_length_c 3.962
_cell_volume 541.872
_exptl_crystal_density_diffrn 5.888
_cod_database_code 9007437
_amcsd_database_code AMCSD#0009133
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sb1 0.32800 0.03050 0.25000 0.01393
Sb2 0.03970 0.14780 0.75000 0.01393
Se1 0.87320 0.05340 0.25000 0.01393
Se2 0.44340 0.13020 0.75000 0.01393
Se3 0.19350 0.21320 0.25000 0.01393
|