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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010573.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_9010573
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_volume                  44
_journal_year                    2006
_chemical_formula_sum            'Bi1.575 Cu0.415 Pb0.425 S3'
_chemical_name_mineral           Paarite
_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                   4.007
_cell_length_b                   11.1996
_cell_length_c                   11.5123
_cell_volume                     516.635
_exptl_crystal_density_diffrn    6.940
_[local]_cod_chemical_formula_sum_orig 'Cu.415 Pb.425 Bi1.575 S3'
_cod_database_code               9010573
_amcsd_database_code             AMCSD#0006040
loop_
_symmetry_equiv_pos_as_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 0.71230 0.71960 0.41500 0.05180
PbM2 0.25000 0.52211 0.33656 0.42500 0.04800
BiM2 0.25000 0.52211 0.33656 0.57500 0.04800
BiM1 0.25000 0.17807 0.51824 1.00000 0.04350
S1 0.25000 -0.05580 0.37860 1.00000 0.04110
S2 0.25000 0.63170 0.54680 1.00000 0.04150
S3 0.25000 0.30450 0.71580 1.00000 0.04000