#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/82/9008200.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_9008200
loop_
_publ_author_name
'Ohmasa, M.'
'Nowacki, W.'
_publ_section_title
;
 A redetermination of the crystal structure of aikinite [BiS2|S|CuIVPbVII]
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              71
_journal_page_last               86
_journal_volume                  132
_journal_year                    1970
_chemical_compound_source        'Beresowsk, Ural'
_chemical_formula_sum            'Bi Cu Pb S3'
_chemical_name_mineral           Aikinite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.638
_cell_length_b                   4.039
_cell_length_c                   11.319
_cell_formula_units_Z            4
_cell_volume                     532.060
_database_code_amcsd             0010716
_exptl_crystal_density_diffrn    7.190
_cod_original_formula_sum        'Bi S3 Cu Pb'
_cod_database_code               9008200
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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_U_iso_or_equiv
Bi 0.01890 0.25000 0.68270 0.03204
S1 0.71600 0.25000 0.69860 0.02368
S2 0.04670 0.25000 0.14000 0.02672
S3 0.37750 0.25000 0.05590 0.02660
Cu 0.23380 0.25000 0.20850 0.04749
Pb 0.83290 0.25000 0.01050 0.03964
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010716
