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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/9/00/44/9004459.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_9004459
loop_
_publ_author_name
'Moelo, Y.'
'Meerschaut, A.'
'Makovicky, E.'
_publ_section_title
;Refinement of the crystal structure of nuffieldite,
 Pb2Cu1.4(Pb.4Bi.4Sb.2)Bi2S7: Structural relationships and genesis of complex
 lead sulfosalt structures
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1497
_journal_page_last               1508
_journal_volume                  35
_journal_year                    1997
_chemical_formula_sum            'Bi2.39 Cu1.37 Pb2.37 S7 Sb0.24'
_chemical_name_mineral           Nuffieldite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.4949
_cell_length_b                   21.4195
_cell_length_c                   4.0420
_cell_formula_units_Z            4
_cell_volume                     1254.934
_database_code_amcsd             0005532
_exptl_crystal_density_diffrn    7.046
_cod_original_formula_sum        'Pb2.37 Bi2.39 Sb.24 Cu1.37 S7'
_cod_database_code               9004459
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+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
_atom_site_U_iso_or_equiv
PbM1 0.15580 0.19550 0.25000 1.00000 ?
BiM2 0.39050 0.33299 0.25000 1.00000 ?
PbM3 0.63260 0.02390 0.25000 1.00000 ?
BiM4 0.60000 0.47090 0.25000 0.39000 ?
PbM4 0.60000 0.47090 0.25000 0.37000 ?
SbM4 0.60000 0.47090 0.25000 0.24000 ?
BiM5 0.95400 0.34229 0.25000 1.00000 ?
Cu1 0.67180 0.17220 0.25000 1.00000 0.02533
Cu2 0.28100 0.06960 0.25000 0.37000 0.02406
S1 0.51860 0.24370 0.25000 1.00000 0.01267
S2 0.00670 0.11090 0.25000 1.00000 0.01520
S3 0.44290 0.06340 0.25000 1.00000 0.01393
S4 0.80060 0.23110 0.25000 1.00000 0.01140
S5 0.12900 0.37080 0.25000 1.00000 0.01267
S6 0.72690 0.38790 0.25000 1.00000 0.01773
S7 0.31080 0.47090 0.25000 1.00000 0.02153
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005532
