#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013780.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_9013780
loop_
_publ_author_name
'Mumme, W. G.'
'Topa, D.'
'Makovicky, E.'
_publ_section_title
;
 Proudite: A redetermination of its crystal structure and the
 proudite-felbertalite homologous series
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              25
_journal_page_last               38
_journal_paper_doi               10.3749/canmin.47.1.25
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source        'Tennant Creek, Australia'
_chemical_formula_sum            'Bi20 Cu2 Pb16 S28.12 Se18.38'
_chemical_name_mineral           Proudite
_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                 109.266
_cell_angle_gamma                90
_cell_length_a                   31.8143
_cell_length_b                   4.1002
_cell_length_c                   36.560
_cell_volume                     4501.986
_cell_formula_units_Z            2
_database_code_amcsd             0006273
_exptl_crystal_density_diffrn    7.358
_cod_original_cell_volume        4501.987
_cod_original_formula_sum        'Bi20 Pb16 Cu2 Se18.38 S28.12'
_cod_database_code               9013780
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
Bi1 0.15135 0.50000 0.15886 1.00000 0.02250
Pb2 -0.14999 0.00000 -0.34867 1.00000 0.02620
Pb3 0.09015 0.00000 0.05781 1.00000 0.02230
Pb4 0.21068 0.00000 0.25878 1.00000 0.02510
Bi5 -0.08572 0.50000 -0.24695 1.00000 0.02740
Bi6 0.27379 0.50000 0.36010 1.00000 0.02490
Pb7 -0.02670 0.00000 -0.14503 1.00000 0.02440
Pb8 -0.21338 0.50000 -0.44900 1.00000 0.02570
Bi9 0.33998 0.00000 0.46164 1.00000 0.02280
Pb10 0.03458 0.50000 -0.04399 1.00000 0.02520
Bi11 0.21576 0.00000 0.03788 1.00000 0.02940
Pb12 0.28870 0.00000 0.16044 1.00000 0.02990
Bi13 0.06023 0.50000 -0.39925 1.00000 0.03390
Bi14 0.16338 0.00000 -0.08141 1.00000 0.02770
Bi15 0.07985 0.00000 -0.19458 1.00000 0.03140
Bi16 0.01710 0.00000 -0.31776 1.00000 0.02980
Bi17 0.36702 0.00000 0.27271 1.00000 0.03120
Pb18 0.41899 0.50000 0.56515 1.00000 0.05060
Cu1 0.04500 0.00000 0.50590 1.00000 0.05200
Se1 0.11970 0.50000 0.01750 0.85000 0.02400
S1 0.11970 0.50000 0.01750 0.15000 0.02400
Se2 0.17610 0.00000 0.11610 0.64000 0.01800
S2 0.17610 0.00000 0.11610 0.36000 0.01800
Se 0.23630 0.50000 0.21370 0.81000 0.02400
S3 0.23630 0.50000 0.21370 0.19000 0.02400
Se4 0.29690 0.00000 0.31700 0.61000 0.02700
S4 0.29690 0.00000 0.31700 0.39000 0.02700
Se5 0.06000 0.00000 -0.08660 0.78000 0.02800
S5 0.06000 0.00000 -0.08660 0.22000 0.02800
Se6 -0.00090 0.50000 -0.18740 0.72000 0.03000
S6 -0.00090 0.50000 -0.18740 0.28000 0.03000
Se7 -0.06290 0.00000 -0.28840 0.44000 0.03100
S7 -0.06290 0.00000 -0.28840 0.56000 0.03100
Se8 0.35910 0.50000 0.41410 0.75000 0.02600
S8 0.35910 0.50000 0.41410 0.25000 0.02600
Se9 0.17920 0.50000 0.30260 0.11000 0.02100
S9 0.17920 0.50000 0.30260 0.89000 0.02100
Se10 0.00000 0.00000 0.00000 0.04000 0.01600
S10 0.00000 0.00000 0.00000 0.46000 0.01600
Se11 0.11820 0.00000 0.20160 0.94000 0.01600
S11 0.11820 0.00000 0.20160 0.06000 0.01600
Se12 0.05690 0.50000 0.10030 1.00000 0.01700
Se13 -0.12720 0.50000 -0.39410 0.28000 0.02000
S13 -0.12720 0.50000 -0.39410 0.72000 0.02000
Se14 -0.24160 0.00000 -0.40420 0.01000 0.01700
S14 -0.24160 0.00000 -0.40420 0.99000 0.01700
Se15 0.31940 0.50000 0.50950 0.12000 0.01900
S15 0.31940 0.50000 0.50950 0.88000 0.01900
Se16 0.13260 0.50000 -0.13880 0.16000 0.02900
S16 0.13260 0.50000 -0.13880 0.84000 0.02900
Se17 0.05390 0.50000 -0.25870 0.14000 0.02800
S17 0.05390 0.50000 -0.25870 0.86000 0.02800
Se18 -0.01230 0.50000 -0.37450 0.24000 0.02400
S18 -0.01230 0.50000 -0.37450 0.76000 0.02400
Se19 0.09660 0.00000 -0.32980 0.20000 0.02800
S19 0.09660 0.00000 -0.32980 0.80000 0.02800
Se20 0.23930 0.00000 -0.09670 0.13000 0.02300
S20 0.23930 0.00000 -0.09670 0.87000 0.02300
S21 0.15740 0.00000 -0.21300 1.00000 0.02100
Se22 0.20270 0.50000 -0.02610 0.11000 0.03000
S22 0.20270 0.50000 -0.02610 0.89000 0.03000
Se23 0.42360 0.00000 0.50630 0.05000 0.01600
S23 0.42360 0.00000 0.50630 0.95000 0.01600
Se24 -0.01680 0.00000 0.44470 0.08000 0.03100
S24 -0.01680 0.00000 0.44470 0.92000 0.03100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006273
