#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011074.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_9011074
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The centrosymmetric - noncentrosymmetric ambiguity: some more examples
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              450
_journal_page_last               455
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Fe0.24 Ni7.76 P0.63 Si2.37'
_chemical_name_mineral           Perryite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.6400
_cell_length_b                   6.640
_cell_length_c                   37.9819
_cell_volume                     1450.252
_exptl_crystal_density_diffrn    7.625
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8862'
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
_[local]_cod_chemical_formula_sum_orig '(Ni7.76 Fe.24) (Si2.37 P.63)'
_cod_database_code               9011074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Ni1 0.33160 7.41760 0.05226 0.97000 0.00690
Fe1 0.33160 7.41760 0.05226 0.03000 0.00690
Ni2 0.33760 4.03347 0.01744 0.97000 0.00470
Fe2 0.33760 4.03347 0.01744 0.03000 0.00470
Ni3 0.00000 0.00000 0.21863 0.97000 0.00560
Fe3 0.00000 0.00000 0.21863 0.03000 0.00560
Ni4 0.00000 0.00000 0.05959 0.97000 0.00560
Fe4 0.00000 0.00000 0.05959 0.03000 0.00560
Si1 -0.31570 20.00000 0.25000 0.79000 0.00560
P1 -0.31570 20.00000 0.25000 0.21000 0.00560
Si2 0.00000 0.00000 0.15823 0.79000 0.00430
P2 0.00000 0.00000 0.15823 0.21000 0.00430
Si3 0.00000 0.00000 0.00000 0.79000 0.00220
P3 0.00000 0.00000 0.00000 0.21000 0.00220
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 0.00660 0.01140 0.00010 0.00260 0.00050 0.00070
Fe1 0.00660 0.01140 0.00010 0.00260 0.00050 0.00070
Ni2 0.00600 0.00740 -0.00020 0.00260 -0.00110 0.00140
Fe2 0.00600 0.00740 -0.00020 0.00260 -0.00110 0.00140
Ni3 0.00860 0.00860 -0.00030 0.00430 0.00000 0.00000
Fe3 0.00860 0.00860 -0.00030 0.00430 0.00000 0.00000
Ni4 0.00860 0.00860 -0.00040 0.00430 0.00000 0.00000
Fe4 0.00860 0.00860 -0.00040 0.00430 0.00000 0.00000
Si1 0.00790 0.00810 0.00070 0.00400 0.00000 0.00000
P1 0.00790 0.00810 0.00070 0.00400 0.00000 0.00000
Si2 0.00770 0.00770 -0.00260 0.00380 0.00000 0.00000
P2 0.00770 0.00770 -0.00260 0.00380 0.00000 0.00000
Si3 0.00540 0.00540 -0.00410 0.00270 0.00000 0.00000
P3 0.00540 0.00540 -0.00410 0.00270 0.00000 0.00000