#------------------------------------------------------------------------------
#$Date: 2016-12-25 10:19:26 +0200 (Sun, 25 Dec 2016) $
#$Revision: 189400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/48/1544873.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_1544873
loop_
_publ_author_name
'Tomeoka, K.'
'Ohmasa, M.'
'Sadanaga, R.'
_publ_section_title
;
 Crystal chemical studies on some compounds in the Cu2S-Bi2S3 system
 Sample: CB-135
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              57
_journal_page_last               70
_journal_volume                  10
_journal_year                    1980
_chemical_formula_sum            'Bi2.86 Cu0.98 S5'
_chemical_name_common            CuBi3S5
_chemical_name_mineral           CuBi3S5
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.217(2)
_cell_length_b                   4.0327(5)
_cell_length_c                   14.076(4)
_cell_volume                     677.0(3)
_cod_data_source_file            CuBi3S5.cif
_cod_data_source_block           CuBi3S5
_cod_original_formula_sum        'Cu0.98 Bi2.86 S5'
_cod_database_code               1544873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
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_B_iso_or_equiv
_atom_site_type_symbol
Bi1 1.0 0.2106(2) 0.500000 0.35930(10) Biso 1.861640 Bi
Bi2 0.8020 0.000000 0.000000 0.000000 Biso 0.749155 Bi
Bi3 0.8840 0.34410(10) 0.000000 0.14920(10) Biso 0.944680 Bi
Cu1 0.4010 0.500000 0.184(6) 0.500000 Biso 3.730196 Cu
Cu2 0.0780 0.030(5) 0.500000 0.470(5) Biso 1.300295 Cu
Cu3 0.0910 0.037(6) 0.000000 0.565(5) Biso 3.952683 Cu
Cu4 0.1980 0.072(14) 0.000000 0.011(8) Biso 6.615424 Cu
Cu5 0.1160 0.423(15) 0.000000 0.155(11) Biso 8.145218 Cu
S1 1.0 0.1648(9) 0.500000 0.0753(8) Biso 1.451521 S
S2 1.0 0.4969(9) 0.500000 0.1968(8) Biso 1.553638 S
S3 1.0 0.1282(9) 0.000000 0.4523(7) Biso 1.303823 S
S4 1.0 0.3548(8) 0.000000 0.3432(7) Biso 1.269524 S
