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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004692.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_9004692
loop_
_publ_author_name
'Topa, D.'
'Makovicky, E.'
'Balic-Zunic T'
_publ_section_title
;
 The structural role of excess Cu and Pb in gladite and krupkaite
 based on new refinements of their structure
 Sample: bd59, split Bi3 site
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1147
_journal_page_last               1159
_journal_paper_doi               10.2113/gscanmin.40.4.1147
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum            'Bi2.82 Cu1.12 Pb1.18 S6'
_chemical_name_mineral           Krupkaite
_space_group_IT_number           26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.0212
_cell_length_b                   11.232
_cell_length_c                   11.581
_cell_formula_units_Z            2
_cell_volume                     523.069
_database_code_amcsd             0005785
_exptl_crystal_density_diffrn    6.968
_cod_original_formula_sum        'Bi2.82 Pb1.18 Cu1.12 S6'
_cod_database_code               9004692
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,z
-x,-y,1/2+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
Bi1 0.00000 0.92320 0.42250 1.00000 0.03520
Bi2 0.50000 0.56410 0.38570 1.00000 0.03590
Bi3 0.50000 0.21050 0.55850 0.82000 0.04020
Pb3 0.50000 0.23300 0.58200 0.18000 0.05200
Pb1 0.00000 0.25160 0.23070 1.00000 0.04180
Cu1 0.00000 0.46060 0.63340 1.00000 0.04200
Cu2 0.50000 0.04600 0.16900 0.12000 0.04200
S1 0.50000 0.80330 0.52350 1.00000 0.03300
S2 0.50000 0.11130 0.35780 1.00000 0.03400
S3 0.50000 0.44560 0.18670 1.00000 0.03100
S4 0.00000 0.69020 0.28280 1.00000 0.03400
S5 0.00000 0.37740 0.44930 1.00000 0.03700
S6 0.00000 0.05320 0.61780 1.00000 0.03300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005785
