#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004554.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_9004554
loop_
_publ_author_name
'Topa, D.'
'Balic-Zunic T'
'Makovicky, E.'
_publ_section_title
;The crystal structure of Cu1.6Pb1.6Bi6.4S12, a new 44.8 Angstrom derivative
 of the bismuthinite-aikinite solid-solution series
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              611
_journal_page_last               616
_journal_paper_doi               10.2113/gscanmin.38.3.611
_journal_volume                  38
_journal_year                    2000
_chemical_formula_structural     Cu1.6Pb1.6Bi6.4S12
_chemical_formula_sum            'Bi13 Cu2.87 Pb3 S24'
_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                   4.0074
_cell_length_b                   44.81
_cell_length_c                   11.513
_cell_formula_units_Z            2
_cell_volume                     2067.408
_database_code_amcsd             0005646
_exptl_crystal_density_diffrn    6.892
_cod_original_formula_sum        'Pb3 Bi13 Cu2.87 S24'
_cod_database_code               9004554
_amcsd_formula_title             Cu1.6Pb1.6Bi6.4S12
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
Pb1 0.00000 0.06361 0.79820 1.00000 ?
Pb2 0.50000 0.31075 0.16240 1.00000 ?
Pb3 0.50000 0.43703 0.66340 1.00000 ?
Bi1 0.50000 0.01584 0.45360 1.00000 ?
Bi2 0.00000 0.39060 0.00910 1.00000 ?
Bi3 0.00000 0.35861 0.50420 1.00000 ?
Bi4 0.00000 0.14475 -0.00090 1.00000 ?
Bi5 0.50000 0.22969 0.95900 1.00000 ?
Bi6 0.50000 0.48024 0.97140 1.00000 ?
Bi7 0.50000 0.07147 0.12930 1.00000 ?
Bi8 0.00000 0.30362 0.83180 1.00000 ?
Bi9 0.00000 0.44720 0.33490 1.00000 ?
Bi10 0.00000 0.10636 0.48790 1.00000 ?
Bi11 0.50000 0.26746 0.47060 1.00000 ?
Bi12 0.50000 0.17756 0.63740 1.00000 ?
Bi13 0.00000 0.19673 0.32080 1.00000 ?
Cu1 0.00000 0.00907 0.20040 0.71000 ?
Cu2 0.50000 0.38377 0.26090 0.99000 ?
Cu3 0.50000 0.36506 -0.23920 0.97000 ?
Cu4 0.50000 0.13758 0.23600 0.10000 0.03000
Cu5 0.00000 0.23871 0.70810 0.10000 0.03000
S1 0.00000 0.04743 0.35070 1.00000 ?
S2 0.00000 0.03126 0.01710 1.00000 ?
S3 0.00000 0.11069 0.19380 1.00000 ?
S4 0.50000 0.17390 0.10490 1.00000 ?
S5 0.50000 0.09749 0.93090 1.00000 ?
S6 0.50000 0.01444 0.75760 1.00000 ?
S7 0.50000 0.42267 0.11440 1.00000 ?
S8 0.50000 0.34362 0.94380 1.00000 ?
S9 0.50000 0.26440 0.76740 1.00000 ?
S10 0.00000 0.20123 0.85310 1.00000 ?
S11 0.00000 0.27640 0.03280 1.00000 ?
S12 0.00000 0.36002 0.20600 1.00000 ?
S13 0.50000 0.32776 0.60750 1.00000 ?
S14 0.50000 0.40576 0.44090 1.00000 ?
S15 0.50000 0.48695 0.27530 1.00000 ?
S16 0.00000 0.45007 0.86850 1.00000 ?
S17 0.00000 0.47274 0.53860 1.00000 ?
S18 0.00000 0.38868 0.70390 1.00000 ?
S19 0.50000 0.07648 0.58950 1.00000 ?
S20 0.50000 0.15537 0.42780 1.00000 ?
S21 0.50000 0.23728 0.27200 1.00000 ?
S22 0.00000 0.29897 0.37140 1.00000 ?
S23 0.00000 0.21847 0.52900 1.00000 ?
S24 0.00000 0.13694 0.69020 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005646
