#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:51:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178966 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/95/4119563.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_4119563
loop_
_publ_author_name
'W. Adam Phelan'
'David C. Wallace'
'Kathryn E. Arpino'
'James R. Neilson'
'Kenneth J. Livi'
'Che R. Seabourne'
'Andrew J. Scott'
'Tyrel M. McQueen'
_publ_section_title
;
 Stacking Variants and Superconductivity in the Bi-O-S System
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5372
_journal_page_last               5374
_journal_paper_doi               10.1021/ja4011767
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Bi3 O2 S3'
_space_group_IT_number           139
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.967213(22)
_cell_length_b                   3.967213(22)
_cell_length_c                   41.2847(4)
_cell_volume                     649.771(8)
_cod_data_source_file            ja4011767_si_002.cif
_cod_data_source_block           VESTA_phase_1
_cod_database_code               4119563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'-y, x, z'
'y, -x, -z'
'y, -x, z'
'-y, x, -z'
'-x, y, -z'
'x, -y, z'
'x, -y, -z'
'-x, y, z'
'y, x, -z'
'-y, -x, z'
'-y, -x, -z'
'y, x, z'
'x+1/2, 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+1/2, -z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+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+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Bi1 1.0 0.000000 0.000000 0.05699(3) Uiso 0.015300 Bi
Bi2 1.0 0.000000 0.000000 0.20865(3) Uiso 0.022000 Bi
Bi3 1.0 0.000000 0.000000 0.38245(3) Uiso 0.015800 Bi
S1 1.0 0.000000 0.000000 0.14595(17) Uiso 0.041400 S
S2 1.0 0.000000 0.000000 0.2870(2) Uiso 0.041400 S
S3a 1.0 0.000000 0.000000 0.47748(16) Uiso 0.041400 S
O1 1.0 0.000000 0.500000 0.0852(4) Uiso 0.041400 O
