#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004831.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_9004831
loop_
_publ_author_name
'Topa, D.'
'Makovicky, E.'
'Balic-Zunic T'
_publ_section_title
;
 Crystal structures and crystal chemistry of members of the cuprobismutite
 homologous series of sulfosalts
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1481
_journal_page_last               1501
_journal_paper_doi               10.2113/gscanmin.41.6.1481
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        'Felbertal Austria'
_chemical_formula_sum            'Ag0.42 Bi11.58 Cu7.8 S22'
_chemical_name_mineral           Hodrushite
_space_group_IT_number           12
_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                 92.561
_cell_angle_gamma                90
_cell_length_a                   17.562
_cell_length_b                   3.9201
_cell_length_c                   27.150
_cell_formula_units_Z            2
_cell_volume                     1867.269
_database_code_amcsd             0005924
_exptl_crystal_density_diffrn    6.521
_cod_original_formula_sum        'Bi11.58 Ag.42 Cu7.8 S22'
_cod_database_code               9004831
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
BiME1 0.00000 0.50000 0.00000 1.00000 0.03340
BiME2 0.00000 0.00000 0.50000 0.58000 0.03340
AgME2 0.00000 0.00000 0.50000 0.42000 0.03340
Bi1 0.37147 0.50000 0.10117 1.00000 0.03250
Bi2 0.13057 0.50000 0.15252 1.00000 0.03280
Bi3 0.17142 0.00000 0.29526 1.00000 0.03140
Bi4 0.44186 0.50000 0.34474 1.00000 0.03350
Bi5 0.31594 0.00000 0.44807 1.00000 0.03340
Cu1A 0.20280 0.00000 0.02660 0.67000 0.03500
Cu1B 0.17690 0.00000 0.03130 0.23000 0.03500
Cu2 0.30651 0.00000 0.21181 1.00000 0.04830
Cu3 0.49290 0.00000 0.23496 1.00000 0.04010
Cu4 0.12737 0.50000 0.42229 1.00000 0.05250
S1 0.34179 0.00000 0.01089 1.00000 0.03120
S2 0.01159 0.00000 0.07497 1.00000 0.03090
S3 0.21107 0.00000 0.11110 1.00000 0.02960
S4 0.41000 0.00000 0.16263 1.00000 0.03010
S5 0.23697 0.50000 0.22278 1.00000 0.02850
S6 0.06358 0.00000 0.22780 1.00000 0.03010
S7 0.39101 0.00000 0.28721 1.00000 0.03180
S8 0.09547 0.50000 0.34107 1.00000 0.03080
S9 0.29921 0.50000 0.37839 1.00000 0.03020
S10 0.46488 0.00000 0.43114 1.00000 0.03170
S11 0.15111 0.00000 0.46827 1.00000 0.03410
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005924
