#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/67/2106745.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106745
loop_
_publ_author_name
'Zimmermann, H.'
'Nitsche, R.'
'Carpentier, C.D.'
_publ_section_title
;
 The crystal structure of bismuth thiophosphate Bi P S4
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2003
_journal_page_last               2006
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'Bi P S4'
_space_group_IT_number           73
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.601
_cell_length_b                   11.112
_cell_length_c                   19.661
_cell_volume                     2316.033
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Zimmermann_ACBCAR_1975_59.cif
_cod_data_source_block           Bi1P1S4
_cod_original_cell_volume        2316.032
_cod_original_formula_sum        'Bi1 P1 S4'
_cod_database_code               2106745
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z+1/2
-x,y+1/2,-z+1/2
-x,-y,-z
x,y-1/2,-z
-x,y,z-1/2
x,-y-1/2,z-1/2
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1,z+1/2
x+1/2,-y+1/2,-z+1
-x+1/2,y+1,-z+1
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y,z
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
S2 S-2 0.2603 0.3274 0.086 1 0.0
Bi2 Bi+3 0 0.25 0.1414 1 0.0
P2 P+5 0.0347 0 0.25 1 0.0
S4 S-2 0.1395 0.1583 0.2429 1 0.0
P1 P+5 0.25 0.221 0 1 0.0
S3 S-2 0.0709 0.5032 0.1657 1 0.0
S1 S-2 0.0979 0.1094 0.003 1 0.0
Bi1 Bi+3 0 0.25 0.3986 1 0.0
