#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/05/9010572.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_9010572
loop_
_publ_author_name
'Petricek, V.'
'Makovicky, E.'
_publ_section_title
;Interpretation of selected structures of the bismuthinite - aikinite series
 as commensurately modulated structures Locality: synthetic
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              189
_journal_page_last               206
_journal_paper_doi               10.2113/gscanmin.44.1.189
_journal_volume                  44
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi1.595 Cu0.4 Pb0.405 S3'
_chemical_name_mineral           Salzburgite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.0074
_cell_length_b                   11.2031
_cell_length_c                   11.5133
_cell_formula_units_Z            4
_cell_volume                     516.893
_database_code_amcsd             0006079
_exptl_crystal_density_diffrn    6.924
_cod_original_formula_sum        'Cu.4 Pb.405 Bi1.595 S3'
_cod_database_code               9010572
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
Cu 0.25000 0.71310 0.71950 0.40000 0.03890
PbM2 0.25000 0.52239 0.33675 0.40500 0.03560
BiM2 0.25000 0.52239 0.33675 0.59500 0.03560
BiM1 0.25000 0.17810 0.51825 1.00000 0.02951
S1 0.25000 -0.05660 0.37840 1.00000 0.02760
S2 0.25000 0.63170 0.54660 1.00000 0.02550
S3 0.25000 0.30470 0.71510 1.00000 0.02570
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006079
