#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004157.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_9004157
loop_
_publ_author_name
'Mumme, W. G.'
_publ_section_title
;
 The crystal structure of nordstromite CuPb3Bi7(S,Se)14, from Falun,
 Sweden: A member of the junoite homologous series
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              343
_journal_page_last               352
_journal_volume                  18
_journal_year                    1980
_chemical_compound_source        'Falun, Sweden'
_chemical_formula_sum            'Bi7.92 Cu Pb2.08 S10.8 Se3.2'
_chemical_name_mineral           Nordstromite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.3
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.97
_cell_length_b                   4.11
_cell_length_c                   17.62
_cell_volume                     1297.692
_database_code_amcsd             0005180
_exptl_crystal_density_diffrn    7.034
_cod_original_formula_sum        'Bi7.92 Pb2.08 Cu S10.8 Se3.2'
_cod_database_code               9004157
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
BiMe1 0.09090 0.25000 0.05400 0.73000
PbMe1 0.09090 0.25000 0.05400 0.27000
PbMe2 0.32680 0.25000 0.04410 1.00000
BiMe3 0.21330 0.75000 0.22380 1.00000
BiMe4 0.45210 0.75000 0.23640 1.00000
BiMe5 0.04960 0.25000 0.39470 1.00000
BiMe6 0.32100 0.25000 0.40600 0.73000
PbMe6 0.32100 0.25000 0.40600 0.27000
BiMe7 0.15190 0.25000 0.61210 1.00000
BiMe8 0.43770 0.75000 0.58180 0.73000
PbMe8 0.43770 0.75000 0.58180 0.27000
BiMe9 0.10710 0.75000 0.81400 0.73000
PbMe9 0.10710 0.75000 0.81400 0.27000
BiMe10 0.31340 0.25000 0.81220 1.00000
Cu1 0.47860 0.75000 0.93050 1.00000
S1 0.00160 0.25000 0.91210 1.00000
S2 0.21130 0.75000 0.07090 1.00000
S3 0.45720 0.75000 0.08630 1.00000
S4 0.11060 0.25000 0.21870 0.20000
Se4 0.11060 0.25000 0.21870 0.80000
S5 0.33180 0.25000 0.22530 1.00000
S6 0.21670 0.75000 0.39690 0.20000
Se6 0.21670 0.75000 0.39690 0.80000
S7 0.44390 0.75000 0.41060 1.00000
S8 0.07280 0.75000 0.52450 1.00000
S9 0.32620 0.25000 0.56700 0.20000
Se9 0.32620 0.25000 0.56700 0.80000
S10 0.03990 0.25000 0.69190 1.00000
S11 0.21310 0.75000 0.71280 1.00000
S12 0.43820 0.75000 0.73710 0.20000
Se12 0.43820 0.75000 0.73710 0.80000
S13_1 0.18850 0.25000 0.88930 0.20000
S13_2 0.18850 0.25000 0.88930 0.80000
S14 0.35260 0.75000 0.91570 1.00000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:09+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'S13'  converted to 'S13_1'
duplicated label 'S13' at index 32 converted to 'S13_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005180
