/usr/share/avogadro/crystals/sulfides/Bi2S3-Bismuthinite.cif is in avogadro-data 1.2.0-3.
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#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/73/9007375.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_9007375
loop_
_publ_author_name
'Caracas, R.'
'Gonze, X.'
_publ_section_title
;
First-principles study of the electronic properties of A2B3 minerals,
with A=Bi,Sb and B=S,Se
Note: Hypothetical sulphosalt structure derived from density functional theory
;
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_page_first 295
_journal_page_last 300
_journal_volume 32
_journal_year 2005
_chemical_formula_sum 'Bi2 S3'
_chemical_name_mineral Bismuthinite
_space_group_IT_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 11.305
_cell_length_b 3.981
_cell_length_c 11.147
_cell_volume 501.673
_exptl_crystal_density_diffrn 6.807
_cod_database_code 9007375
_amcsd_database_code AMCSD#0008907
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi1 0.51650 0.25000 0.17480
Bi2 0.65960 0.75000 0.46550
S1 0.62300 0.75000 0.05750
S2 0.71530 0.25000 0.30630
S3 0.45080 0.75000 0.37300
0000
S1 0.01600 0.01300 0.01300 0.00000 -0.00200 0.00000
S2 0.01800 0.01900 0.01400 0.00000 0.00100 0.00000
S3 0.01700 0.01800 0.01300 0.00000 -0.00200 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Bi1 0.48339 0.25000 0.32581 0.01849
Bi2 0.34069 0.75000 0.03429 0.02001
S1 0.28540 0.25000 0.19410 0.01418
S2 0.55000 0.75000 0.12840 0.01672
S3 0.37560 0.75000 0.44230 0.01608
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