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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/22/9012268.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_9012268
loop_
_publ_author_name
'Foecker, A. J.'
'Jeitschko, W.'
_publ_section_title
;
 The atomic order of the pnictogen and chalcogen atoms in equiatomic ternary
 compounds TPnCh (T = Ni, Pd; Pn = P, As, Sb; Ch = S, Se, Te)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              69
_journal_page_last               78
_journal_paper_doi               10.1006/jssc.2001.9342
_journal_volume                  162
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ni0.766 Sb0.5 Te0.5'
_chemical_name_mineral           Hexatestibiopanickelite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.9158
_cell_length_b                   3.9158
_cell_length_c                   5.2011
_cell_formula_units_Z            2
_cell_volume                     69.066
_database_code_amcsd             0014018
_exptl_crystal_density_diffrn    8.157
_cod_original_formula_sum        'Ni.766 (Sb.5 Te.5)'
_cod_database_code               9012268
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-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
Ni 0.00000 0.00000 0.00000 0.76600 0.00880
Sb 0.33333 0.66667 0.25000 0.50000 0.00920
Te 0.33333 0.66667 0.25000 0.50000 0.00920
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014018
