#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/23/9012383.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_9012383
loop_
_publ_author_name
'El-Boragy M'
'Bhan, S.'
'Schubert, K.'
_publ_section_title
;
 Die kristallstruktur von Pd5Sb2 und Ni5As2 und einigen varianten
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              445
_journal_page_last               458
_journal_paper_doi               10.1016/0022-5088(70)90132-3
_journal_volume                  22
_journal_year                    1970
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Ni5'
_chemical_name_mineral           Orcelite
_space_group_IT_number           185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.825
_cell_length_b                   6.825
_cell_length_c                   12.513
_cell_formula_units_Z            6
_cell_volume                     504.774
_database_code_amcsd             0014135
_exptl_crystal_density_diffrn    8.750
_cod_original_formula_sum        'Ni5 As2'
_cod_database_code               9012383
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
x-y,x,1/2+z
-y,-x,1/2+z
-y,x-y,z
x-y,-y,z
-x,-y,1/2+z
x,x-y,1/2+z
-x+y,-x,z
y,x,z
y,-x+y,1/2+z
-x+y,y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni1 0.00000 0.00000 0.94800 0.02520
Ni2 0.33333 0.66667 0.10000 0.03572
Ni3 0.24400 0.00000 0.12200 0.01191
Ni4 0.63000 0.00000 0.21500 0.01558
Ni5 0.31200 0.00000 0.32000 0.05661
Ni6 0.61400 0.00000 0.44000 0.07472
As1 0.00000 0.00000 0.25600 0.00519
As2 0.33333 0.66667 0.29800 0.00456
As3 0.67000 0.00000 0.02300 0.01456
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014135
