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#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015493.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_9015493
loop_
_publ_author_name
'Loiseau, T.'
'Lacorre, P.'
'Calage, Y.'
'Greneche, J.'
'Ferey, G.'
_publ_section_title
;
 Crystal structure and magnetic study of a new iron(III) phosphate,
 Fe1.21PO4X (X=F,OH,H2O), isostructural with 3MgSO4*Mg(OH)2*H2O
 _cod_database_code 1000351
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              417
_journal_page_last               427
_journal_paper_doi               10.1006/jssc.1993.1234
_journal_volume                  105
_journal_year                    1993
_chemical_formula_sum            'F0.45 Fe1.212 O4.55 P'
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.184
_cell_length_b                   5.184
_cell_length_c                   13.040
_cell_volume                     350.435
_database_code_amcsd             0013783
_exptl_crystal_density_diffrn    3.412
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Fe1.212 P O4.55 F.45'
_cod_database_code               9015493
_amcsd_formula_title             'Fe1.21PO4X (X=F,OH,H2O)'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,1/4+z
3/4-y,1/4-x,3/4+z
1/4+y,3/4+x,1/4-z
3/4+y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,1/2+z
+x,1/2-y,+z
1/2-x,y,1/2-z
-x,1/2+y,-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,3/4+z
3/4+y,3/4+x,1/4+z
1/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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 0.01070 0.01120 0.01220 0.00000 0.00000 -0.00020
P1 0.01040 0.01040 0.01180 0.00000 0.00000 0.00000
O1 0.02470 0.02730 0.03220 0.00000 0.00000 0.01720
F1 0.01970 0.01970 0.01680 0.00000 0.00000 0.00000
O2 0.01970 0.01970 0.01680 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 0.00000 0.03300 0.49880 0.30300
P1 0.00000 0.75000 0.12500 1.00000
O1 0.00000 0.50580 0.19120 1.00000
F1 0.00000 0.25000 0.37500 0.45000
O2 0.00000 0.25000 0.37500 0.55000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013783
