#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000309.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_9000309
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 The crystal structure of parkerite (Ni3Bi2S2)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              435
_journal_page_last               439
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Bi Ni1.5 S'
_chemical_name_mineral           Parkerite
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2 2a'
_symmetry_space_group_name_H-M   'P m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.545
_cell_length_b                   5.731
_cell_length_c                   4.052
_cell_volume                     128.766
_exptl_crystal_density_diffrn    8.488
_[local]_cod_chemical_formula_sum_orig 'Ni1.5 Bi S'
_cod_database_code               9000309
_amcsd_database_code             AMCSD#0000317
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
-x,-y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,-y,z
1/2-x,y,-z
-x,-y,-z
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
Bi 0.01000 0.01431 0.01317 0.00000 0.00000 0.00000
S 0.01520 0.09626 0.05193 0.00000 0.00000 0.00000
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
Ni1 0.00000 0.00000 0.50000 1.00000 0.01165
Ni2 0.25000 0.20400 0.00000 0.50000 0.01165
Bi 0.25000 0.74230 0.00000 1.00000 ?
S 0.25000 0.25600 0.50000 1.00000 ?