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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/28/9002809.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_9002809
loop_
_publ_author_name
'Britvin, S. N.'
'Rudashevsky, N. S.'
'Krivovichev, S. V.'
'Burns, P. C.'
'Polekhovsky, Y. S.'
_publ_section_title
;
 Allabogdanite, (Fe,Ni)2P, a new mineral from the Onello meteorite:
 The occurence and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1245
_journal_page_last               1249
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Fe1.5 Ni0.5 P'
_chemical_name_mineral           Allabogdanite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.792
_cell_length_b                   3.564
_cell_length_c                   6.691
_cell_volume                     138.120
_exptl_crystal_density_diffrn    6.929
_cod_original_formula_sum        '(Fe1.5 Ni.5) P'
_cod_database_code               9002809
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-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
Fe1 0.01290 0.00840 0.00720 0.00000 0.00010 0.00000
Ni1 0.01290 0.00840 0.00720 0.00000 0.00010 0.00000
Fe2 0.01400 0.01140 0.00800 0.00000 0.00100 0.00000
Ni2 0.01400 0.01140 0.00800 0.00000 0.00100 0.00000
P 0.00900 0.00700 0.00500 0.00000 0.00020 0.00000
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
Fe1 0.35770 0.25000 0.93570 0.75000 0.00950
Ni1 0.35770 0.25000 0.93570 0.25000 0.00950
Fe2 0.46930 0.25000 0.33240 0.75000 0.01110
Ni2 0.46930 0.25000 0.33240 0.25000 0.01110
P 0.24430 0.25000 0.62250 1.00000 0.00710