#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000258.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_9000258
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 The crystal structure of pararammelsbergite (NiAs2)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               9
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum            'As2 Ni'
_chemical_name_mineral           Pararammelsbergite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.753
_cell_length_b                   5.799
_cell_length_c                   11.407
_cell_formula_units_Z            8
_cell_volume                     380.556
_database_code_amcsd             0000267
_exptl_crystal_density_diffrn    7.279
_cod_original_formula_sum        'Ni As2'
_cod_database_code               9000258
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
Ni 0.00494 0.00101 0.00152 0.00000 0.00000 0.00000
As1 0.00583 0.00076 0.00228 0.00000 0.00000 0.00000
As2 0.00709 0.00127 0.00266 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni 0.99700 0.17550 0.37170
As1 0.11960 0.05470 0.18090
As2 0.36640 0.30840 0.43080
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000267
