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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010622.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_9010622
loop_
_publ_author_name
'Balic-Zunic T'
'Makovicky, E.'
_publ_section_title
;
 The crystal structure of kudriavite, (Cd,Pb)Bi2S4
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              437
_journal_page_last               443
_journal_paper_doi               10.2113/gscanmin.45.3.437
_journal_volume                  45
_journal_year                    2007
_chemical_formula_sum            'Bi4.173 Cd In0.771 Pb3.06 S7.6 Se0.4'
_chemical_name_mineral           Kudriavite
_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                 115.59
_cell_angle_gamma                90
_cell_length_a                   13.095
_cell_length_b                   4.0032
_cell_length_c                   14.711
_cell_formula_units_Z            2
_cell_volume                     695.532
_database_code_amcsd             0006143
_exptl_crystal_density_diffrn    9.465
_cod_original_formula_sum        'Cd Pb3.06 Bi4.173 In.771 (S7.6 Se.4)'
_cod_database_code               9010622
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
Cd4 0.50000 0.50000 0.50000 1.00000 0.01830
Pb2 0.21088 0.00000 0.35684 1.00000 0.02690
Bi1 0.34837 0.50000 0.13540 1.00000 0.02050
Bi2* 0.21900 0.00000 0.36600 0.47000 0.01830
Pb2* 0.20300 0.00000 0.34800 0.53000 0.02300
Bi3 0.50000 0.00000 0.00000 0.60300 0.02050
In3 0.50000 0.00000 0.00000 0.39700 0.02050
Bi3* 0.50000 0.00000 0.00000 0.63000 0.01780
In3* 0.51900 0.00000 0.00800 0.18700 0.01700
S1 0.50360 0.00000 0.18820 0.95000 0.01910
Se1 0.50360 0.00000 0.18820 0.05000 0.01910
S2 0.16330 0.00000 0.06030 0.95000 0.02120
Se2 0.16330 0.00000 0.06030 0.05000 0.02120
S3 0.33370 0.50000 0.32130 0.95000 0.02160
Se3 0.33370 0.50000 0.32130 0.05000 0.02160
S4 0.12150 0.50000 0.45900 0.95000 0.01740
Se4 0.12150 0.50000 0.45900 0.05000 0.01740
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006143
