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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010004.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_9010004
loop_
_publ_author_name
'Thompson, J. G.'
'Rae, A. D.'
'Withers, R. L.'
'Welberry, T. R.'
'Willis, A. C.'
_publ_section_title
;
 The crystal structure of nickel arsenide
 Note: room temperature, solution 2
;
_journal_name_full               'Journal of Physics C: Solid State Physics'
_journal_page_first              4007
_journal_page_last               4015
_journal_paper_doi               10.1088/0022-3719/21/22/016
_journal_volume                  21
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Ni'
_chemical_name_mineral           Nickeline
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.8568
_cell_length_b                   6.2682
_cell_length_c                   5.0340
_cell_formula_units_Z            12
_cell_volume                     342.577
_database_code_amcsd             0013180
_exptl_crystal_density_diffrn    7.772
_cod_original_formula_sum        'Ni As'
_cod_database_code               9010004
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+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
Ni1 0.01010 0.01010 0.00460 0.00000 0.00000 0.00000
Ni2 0.01010 0.01010 0.00460 0.00000 0.00000 0.00000
As1 0.00590 0.00590 0.01030 0.00000 0.00000 0.00000
As2 0.00590 0.00590 0.01030 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 0.00000 0.01040 -0.00050
Ni2 0.33330 0.00040 0.00030
As1 0.00000 0.33330 0.74190
As2 0.33330 0.33330 0.75400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013180
