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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/1/52/61/1526158.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_1526158
loop_
_publ_author_name
'Grey, I.E.'
'Mumme, W.G.'
_publ_section_title
;
 The Structure of Cr Fe Ti2 O7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              168
_journal_page_last               173
_journal_volume                  5
_journal_year                    1972
_chemical_formula_sum            'Cr Fe O7 Ti2'
_chemical_name_systematic        'Cr Fe Ti2 O7'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.59
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.032
_cell_length_b                   5
_cell_length_c                   14.425
_cell_volume                     453.539
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Grey_JSSCBI_1972_1795.cif
_cod_data_source_block           Cr1Fe1O7Ti2
_cod_original_cell_volume        453.5395
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'Cr1 Fe1 O7 Ti2'
_cod_database_code               1526158
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
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
Ti5 Ti+4 0.1289 0.739 0.046 0.5 0.0
Cr3 Cr+3 0.3741 0.284 0.1359 0.0375 0.0
Fe4 Fe+3 0.4532 0.733 0.3183 0.25 0.0
Ti4 Ti+4 0.4532 0.733 0.3183 0.5 0.0
O1 O-2 0.0687 0.434 0.096 1 0.0
Ti3 Ti+4 0.3741 0.284 0.1359 0.075 0.0
Cr5 Cr+3 0.1289 0.739 0.046 0.25 0.0
O4 O-2 0.0586 0.11 0.2652 1 0.0
Fe2 Fe+3 0.2114 0.263 0.4137 0.25 0.0
Cr1 Cr+3 0.2138 0.249 0.219 0.2125 0.0
Ti2 Ti+4 0.2114 0.263 0.4137 0.5 0.0
Fe5 Fe+3 0.1289 0.739 0.046 0.25 0.0
Cr2 Cr+3 0.2114 0.263 0.4137 0.25 0.0
O2 O-2 0.361 0.576 0.0244 1 0.0
Fe1 Fe+3 0.2138 0.249 0.219 0.2125 0.0
Ti1 Ti+4 0.2138 0.249 0.219 0.425 0.0
O3 O-2 0.273 0.907 0.1849 1 0.0
O5 O-2 0.2112 0.553 0.3118 1 0.0
Fe3 Fe+3 0.3741 0.284 0.1359 0.0375 0.0
Cr4 Cr+3 0.4532 0.733 0.3183 0.25 0.0
O6 O-2 0.1265 0.895 0.4547 1 0.0
O7 O-2 0.4295 0.081 0.3862 1 0.0
