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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/9/01/21/9012186.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_9012186
loop_
_publ_author_name
'Modaressi, A.'
'Courtois, A.'
'Gerardin, R.'
'Malaman, B.'
'Gleitzer, C.'
_publ_section_title
;Fe3PO7, un cas de coordinence 5 du fer trivalent, etude structurale et
 magnetique Locality: synthetic
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              245
_journal_page_last               255
_journal_paper_doi               10.1016/0022-4596(83)90016-6
_journal_volume                  47
_journal_year                    1983
_chemical_formula_sum            'Fe3 O7 P'
_chemical_name_mineral           Grattarolaite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.006
_cell_length_b                   8.006
_cell_length_c                   6.863
_cell_volume                     380.957
_exptl_crystal_density_diffrn    4.060
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Fe3 P O7'
_cod_database_code               9012186
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,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,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_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
Fe 0.00570 0.00430 0.00530 0.00220 0.00060 0.00120
P 0.00480 0.00480 0.00240 0.00240 0.00000 0.00000
O1 0.01170 0.01170 0.00470 0.00590 0.00000 0.00000
O2 0.00800 0.00420 0.00720 0.00210 0.00000 -0.00010
O3 0.01470 0.01390 0.01160 0.00700 -0.00290 -0.00580
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.79700 -0.79700 0.74250 0.00519
P 0.00000 0.00000 0.00000 0.00405
O1 0.00000 0.00000 0.22890 0.00937
O2 0.54090 -0.54090 0.84860 0.00684
O3 0.56300 -0.56300 0.27000 0.01343