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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/9/00/46/9004688.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_9004688
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: bd39
;
_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            'Bi5 Cu1.223 Pb S9'
_chemical_name_mineral           Gladite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.0100
_cell_length_b                   33.589
_cell_length_c                   11.502
_cell_formula_units_Z            4
_cell_volume                     1549.226
_database_code_amcsd             0005781
_exptl_crystal_density_diffrn    6.939
_cod_original_formula_sum        'Bi5 Pb Cu1.223 S9'
_cod_database_code               9004688
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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
Bi1 0.25000 0.39243 0.50808 1.00000 0.03630
Bi2 0.75000 0.48697 0.65794 1.00000 0.04070
Bi3 0.25000 0.05679 0.52041 1.00000 0.03580
Bi4 0.75000 0.27130 0.47335 1.00000 0.03600
Bi5 0.75000 0.15535 0.64725 1.00000 0.03970
Pb 0.25000 0.16514 0.31690 1.00000 0.04220
Cu1 0.25000 0.23800 0.72070 1.00000 0.04190
Cu2 0.75000 0.43180 0.26720 0.22300 0.04200
S1 0.75000 0.35170 0.60880 1.00000 0.03300
S2 0.75000 0.45740 0.44840 1.00000 0.03300
S3 0.25000 0.43320 0.70910 1.00000 0.03100
S4 0.75000 0.01800 0.62680 1.00000 0.03300
S5 0.75000 0.11920 0.44800 1.00000 0.03200
S6 0.75000 0.23070 0.27530 1.00000 0.03200
S7 0.25000 0.31320 0.37020 1.00000 0.03400
S8 0.25000 0.20820 0.53850 1.00000 0.03500
S9 0.25000 0.10230 0.71260 1.00000 0.03100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005781
