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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008243.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_9008243
loop_
_publ_author_name
'Portheine, J. C.'
'Nowacki, W.'
_publ_section_title
;
 Refinement of the crystal structure of zinckenite, Pb6Sb14S27
 Sample: Bolivar mine, Cerro Bonete, Bolivia
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              79
_journal_page_last               96
_journal_volume                  141
_journal_year                    1975
_chemical_formula_sum            'Pb4.51 S20.25 Sb10.5'
_chemical_name_mineral           Zinkenite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   22.148
_cell_length_b                   22.148
_cell_length_c                   4.333
_cell_formula_units_Z            2
_cell_volume                     1840.723
_database_code_amcsd             0010769
_exptl_crystal_density_diffrn    5.164
_cod_original_formula_sum        'Pb4.51 Sb10.5 S20.25'
_cod_database_code               9008243
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-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
Pb1 0.53650 0.24340 0.23800 1.00000 0.04104
Pb2 0.00000 0.00000 0.36500 0.19000 0.05826
Pb3 0.00000 0.00000 0.12500 0.18000 0.02280
Sb4 0.19940 0.03990 0.77500 0.50000 0.04711
Pb4 0.19940 0.03990 0.77500 0.38000 0.04711
Sb1 0.40020 0.05510 0.76900 1.00000 0.02584
Sb2 0.34840 0.24300 0.74400 1.00000 0.03711
Sb3 0.51780 0.40900 0.76800 1.00000 0.02520
S1 0.12700 0.11500 0.76000 0.75000 ?
S2 0.31400 0.03100 0.32100 1.00000 0.02533
S3 0.49800 0.08200 0.35600 1.00000 0.01646
S4 0.27600 0.17200 0.34900 1.00000 0.02280
S5 0.44300 0.32000 0.16500 1.00000 0.02280
S6 0.43500 0.17900 0.82400 1.00000 0.01393
S7 0.63500 0.23300 0.73500 1.00000 0.01646
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010769
