#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/58/1535800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1535800
loop_
_publ_author_name
'Doenges, E.'
_publ_section_title
;
 Ueber Thiohalogenide des dreiwertigen Antimons und Wismuts
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              112
_journal_page_last               132
_journal_volume                  263
_journal_year                    1950
_chemical_formula_sum            'Bi I S'
_chemical_name_systematic        'Bi S I'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.46
_cell_length_b                   10.15
_cell_length_c                   4.14
_cell_volume                     355.498
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Doenges_ZAACAB_1950_813.cif
_cod_data_source_block           Bi1I1S1
_cod_original_cell_volume        355.4977
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Bi1 I1 S1'
_cod_database_code               1535800
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Bi1 Bi+3 0.13 0.127 0.25 1 0.0
I1 I-1 0.48 0.82 0.25 1 0.0
S1 S-2 0.825 0.04 0.25 1 0.0
