#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/05/9000565.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_9000565
loop_
_publ_author_name
'Bayliss, P.'
_publ_section_title
;
 Crystal structure refinement of arsenian ullmannite
 approximate cubic structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              369
_journal_page_last               373
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'As0.1 Bi0.01 Co0.03 Ni0.97 S0.98 Sb0.91'
_chemical_name_mineral           Ullmannite
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.886
_cell_length_b                   5.886
_cell_length_c                   5.886
_cell_formula_units_Z            4
_cell_volume                     203.920
_database_code_amcsd             0000576
_exptl_crystal_density_diffrn    6.856
_cod_original_formula_sum        '(Ni.97 Co.03) S.98 As.1 Sb.91 Bi.01'
_cod_database_code               9000565
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
Ni -0.01710 -0.01710 -0.01710 0.97000 0.00823
Co -0.01710 -0.01710 -0.01710 0.03000 0.00823
S 0.38170 0.38170 0.38170 0.98000 0.01013
As 0.38170 0.38170 0.38170 0.02000 0.01013
Sb 0.62560 0.62560 0.62560 0.91000 0.00785
As 0.62560 0.62560 0.62560 0.08000 0.00785
Bi 0.62560 0.62560 0.62560 0.01000 0.00785
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000576
