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#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/38/4343823.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4343823
loop_
_publ_author_name
'Carver, G.'
'Janssen, S.'
'Jensen, T.B.'
'Dobe, C.'
'Barra, A.L.'
'Tregenna-Piggott, P.L.W.'
'Bill, E.'
'McIntyre, G.J.'
_publ_section_title
;
 Spectroscopic, magnetochemical, and crystallographic study of cesium iron
 phosphate hexahydrate: characterization of the electronic structure of
 the iron(II) hexa-aqua cation in a quasicubic environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4695
_journal_page_last               4705
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Cs D12 Fe O10 P'
_chemical_name_systematic        'Cs Fe (D2 O)6 P O4'
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0242
_cell_length_b                   10.0242
_cell_length_c                   10.0242
_cell_volume                     1007.278
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Carver_INOCAJ_2006_987.cif
_cod_data_source_block           D12Cs1Fe1O10P1
_cod_original_formula_sum        'D12 Cs1 Fe1 O10 P1'
_cod_database_code               4343823
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x,-y,-z
-y,-x,z
-x,y,-z
y,x,z
z,x,y
x,-z,-y
-z,-x,y
-x,z,-y
z,-x,-y
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-z,x,-y
x,z,y
y,z,x
y,-z,-x
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z,y,x
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-z,y,-x
z,-y,-x
x,y+1/2,z+1/2
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-x,-y+1/2,z+1/2
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x,-y+1/2,-z+1/2
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-x,y+1/2,-z+1/2
y,x+1/2,z+1/2
z,x+1/2,y+1/2
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x,z+1/2,y+1/2
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x+1/2,-y,-z+1/2
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z+1/2,-x+1/2,-y
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-z+1/2,x+1/2,-y
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y+1/2,z+1/2,x
y+1/2,-z+1/2,-x
-z+1/2,-y+1/2,x
-y+1/2,z+1/2,-x
z+1/2,y+1/2,x
-y+1/2,-z+1/2,x
-z+1/2,y+1/2,-x
z+1/2,-y+1/2,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
D1 D+1 0.2629 0.0582 0.0582 1 0.0
Fe1 Fe+2 0 0 0 1 0.0
P1 P+5 0.25 0.25 0.25 1 0.0
O2 O-2 0.3382 0.3382 0.3382 1 0.0
Cs1 Cs+1 0.75 0.75 0.75 1 0.0
O1 O-2 0.2123 0 0 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338306
