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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/25/4002585.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_4002585
loop_
_publ_author_name
'Patoux, S.'
'Rousse, G.'
'Leriche, J.B.'
'Masquelier, C.'
_publ_section_title
;
 Structural and electrochemical studies of rhombohedral Na2 Ti M (P O4)3
 and Li1.6 Na0.4 Ti M (P O4)3 (M = Fe, Cr) phosphates
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              2084
_journal_page_last               2093
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Fe Na2 O12 P3 Ti'
_chemical_name_systematic        'Na2 Ti Fe (P O4)3'
_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_formula_units_Z            6
_cell_length_a                   8.603
_cell_length_b                   8.603
_cell_length_c                   21.713
_cell_volume                     1391.715
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Patoux_CMATEX_2003_692.cif
_cod_data_source_block           Fe1Na2O12P3Ti1
_cod_original_formula_sum        'Fe1 Na2 O12 P3 Ti1'
_cod_database_code               4002585
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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
Na1 Na+1 0 0 0 0.98 0.0
Ti1 Ti+4 0 0 0.1466 0.5 0.0
P1 P+5 0.29 0 0.25 1 0.0
Fe1 Fe+3 0 0 0.1466 0.5 0.0
O1 O-2 0.178 -0.0239 0.193 1 0.0
Na2 Na+1 0.6334 0 0.25 0.34 0.0
O2 O-2 0.309 0.8327 0.2548 1 0.0
