#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007524
loop_
_publ_author_name
'Kohatsu I'
'Wuensch B J'
_publ_section_title
;
 The crystal structure of aikinite, PbCuBiS3
 Note: B(3,3) altered for Pb and Cu, in order to reproduce Biso
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1245
_journal_page_last               1252
_journal_volume                  27
_journal_year                    1971
_chemical_formula_sum            'Bi Cu Pb S3'
_[local]_cod_chemical_formula_sum_orig 'Pb Cu Bi S3'
_chemical_name_mineral           Aikinite
_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                   11.608
_cell_length_b                   4.0279
_cell_length_c                   11.275
_cell_volume                     527.172
loop_
_symmetry_equiv_pos_as_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
Pb 0.33320 0.25000 0.48800 0.03420
Cu 0.23200 0.25000 0.20810 0.03407
Bi 0.01850 0.25000 0.68120 0.01811
S1 0.04540 0.25000 0.13730 0.01925
S2 0.37950 0.25000 0.05530 0.01646
S3 0.21460 0.25000 0.80360 0.01064
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.08192 0.00279 0.01829 0.00000 -0.05769 0.00000
Cu 0.02184 0.03929 0.04122 0.00000 -0.00066 0.00000
Bi 0.01092 0.01496 0.02834 0.00000 0.00133 0.00000
S1 0.01775 0.02096 0.01868 0.00000 0.00597 0.00000
S2 0.00887 0.00789 0.03285 0.00000 0.00464 0.00000
S3 0.01843 0.00682 0.00708 0.00000 0.00133 0.00000