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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/9/00/46/9004662.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_9004662
loop_
_publ_author_name
'Berlepsch, P.'
'Armbruster, T.'
'Makovicky, E.'
'Hejny, C.'
'Topa, D.'
'Graeser, S.'
_publ_section_title
;
 The crystal structure of (001) twinned xilingolite, Pb3Bi2S6,
 from Mittal-Hohtenn, Valais, Switzerland
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1653
_journal_page_last               1663
_journal_paper_doi               10.2113/gscanmin.39.6.1653
_journal_volume                  39
_journal_year                    2001
_chemical_compound_source        'Mittal-Hohtenn, Valais, Switzerland'
_chemical_formula_sum            'Bi0.995 Pb1.505 S3'
_chemical_name_mineral           Xilingolite
_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                 92.15
_cell_angle_gamma                90
_cell_length_a                   13.511
_cell_length_b                   4.0850
_cell_length_c                   20.649
_cell_formula_units_Z            8
_cell_volume                     1138.866
_database_code_amcsd             0005755
_exptl_crystal_density_diffrn    7.185
_cod_original_formula_sum        'Pb1.505 Bi.995 S3'
_cod_database_code               9004662
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
PbM1a 0.09675 0.50000 0.13585 0.67000 0.03810
BiM1a 0.09675 0.50000 0.13585 0.33000 0.03810
PbM1b 0.91787 0.50000 0.63337 0.67000 0.03990
BiM1b 0.91787 0.50000 0.63337 0.33000 0.03990
PbM2a 0.36535 0.50000 0.04701 0.67000 0.03860
BiM2a 0.36535 0.50000 0.04701 0.33000 0.03860
BiM2b 0.63998 0.50000 0.55053 1.00000 0.03630
PbM3 0.32697 0.00000 0.24043 1.00000 0.05030
S1a 0.23600 0.00000 0.10070 1.00000 0.04500
S1b 0.76510 0.00000 0.58740 1.00000 0.04800
S2a 0.00000 0.50000 0.00000 1.00000 0.04400
S2b 0.00000 0.50000 0.50000 1.00000 0.04200
S3 0.18460 0.50000 0.25050 1.00000 0.03600
S4a 0.46240 0.50000 0.16490 1.00000 0.04200
S4b 0.55690 0.50000 0.66480 1.00000 0.03700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005755
