#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011822.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_9011822
loop_
_publ_author_name
'Skala, R.'
'Drabek, M.'
_publ_section_title
;
 Nickelphosphide from the Vicenice octahedrite: Rietveld crystal structure
 refinement of synthetic analogue
 Locality: synthetic
 Sample: P-44
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              783
_journal_page_last               792
_journal_volume                  67
_journal_year                    2003
_chemical_formula_sum            'Fe1.33 Ni1.67 P'
_chemical_name_mineral           Nickelphosphide
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0127
_cell_length_b                   9.0127
_cell_length_c                   4.4473
_cell_volume                     361.249
_exptl_crystal_density_diffrn    7.475
_[local]_cod_chemical_formula_sum_orig 'Ni1.67 Fe1.33 P'
_cod_database_code               9011822
_amcsd_database_code             AMCSD#0012165
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,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
NiMe2 0.36590 0.03020 0.97400 0.67000 0.01140
FeMe2 0.36590 0.03020 0.97400 0.33000 0.01140
NiMe3 0.16770 0.22060 0.74900 1.00000 0.00633
FeMe1 0.07950 0.10810 0.23600 1.00000 0.02913
P 0.28730 0.04820 0.48000 1.00000 0.02026