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#$Date: 2015-09-08 22:26:36 +0300 (Tue, 08 Sep 2015) $
#$Revision: 155304 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/05/2300525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2300525
loop_
_publ_author_name
'Lager, G.A.'
'Armbruster, T.'
'Rotella, F.J.'
'Ross, F.K.'
'Jorgensen, J.D.'
_publ_section_title
;
 Neutron poeder diffraction study of defect spinel structures:
 Tetrahedrally coordinated Ti4+ in Ni2.62 Ti0.69 O4 and Ni2.42 Ti0.74
 Si0.05 O4
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              261
_journal_page_last               264
_journal_volume                  14
_journal_year                    1981
_chemical_formula_sum            'Ni2.62 O4 Ti0.69'
_chemical_name_systematic        'Ni2.62 Ti0.69 O4'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3416
_cell_length_b                   8.3416
_cell_length_c                   8.3416
_cell_volume                     580.428
_citation_journal_id_ASTM        JACGAR
_cod_data_source_file            Lager_JACGAR_1981_740.cif
_cod_data_source_block           Ni2.62O4Ti0.69
_cod_original_cell_volume        580.4277
_cod_database_code               2300525
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x+1/4,z+1/4
-x+3/4,-y+1/4,z+1/2
y+3/4,-x,z+3/4
x,-y+1/4,-z+1/4
y+3/4,x+1/4,-z+1/2
-x+3/4,y,-z+3/4
-y,-x,-z
z,x,y
-x,z+1/4,y+1/4
-z+3/4,-x+1/4,y+1/2
x+3/4,-z,y+3/4
z,-x+1/4,-y+1/4
x+3/4,z+1/4,-y+1/2
-z+3/4,x,-y+3/4
-x,-z,-y
y,z,x
y+1/2,-z+3/4,-x+1/4
z+1/4,y+3/4,-x+1/2
-y+1/4,z+1/2,-x+3/4
-z,-y+1/2,-x+1/2
-y+1/4,-z+1/4,x
z+1/4,-y,x+1/4
-z+1/2,y+1/4,x+3/4
-x,-y,-z
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-x,y-1/4,z-1/4
-y-3/4,-x-1/4,z-1/2
x-3/4,-y,z-3/4
y,x,z
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z-3/4,x-1/4,-y-1/2
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x,z,y
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y-1/4,-z-1/2,x-3/4
z,y-1/2,x-1/2
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x,y+1/2,z+1/2
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-y-3/4,x+1/2,-z-1/4
-x,y+1/4,z+1/4
-y-3/4,-x+1/4,z
x-3/4,-y+1/2,z-1/4
y,x+1/2,z+1/2
-z,-x+1/2,-y+1/2
x,-z+1/4,-y+1/4
z-3/4,x+1/4,-y
-x-3/4,z+1/2,-y-1/4
-z,x+1/4,y+1/4
-x-3/4,-z+1/4,y
z-3/4,-x+1/2,y-1/4
x,z+1/2,y+1/2
-y,-z+1/2,-x+1/2
-y-1/2,z-1/4,x+1/4
-z-1/4,-y-1/4,x
y-1/4,-z,x-1/4
z,y,x
y-1/4,z+1/4,-x+1/2
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z-1/2,-y+1/4,-x-1/4
x+1/2,y,z+1/2
-y+1/2,x+1/4,z+3/4
-x+5/4,-y+1/4,z+1
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z+1/2,y-1/2,x
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z,-y-1/4,-x-1/4
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z+1/2,x+1/2,y
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-z+1/2,x+1/4,y-1/4
-x-1/4,-z+1/4,y-1/2
z-1/4,-x+1/2,y-3/4
x+1/2,z+1/2,y
-y+1/2,-z+1/2,-x
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-z+1/4,-y-1/4,x-1/2
y+1/4,-z,x-3/4
z+1/2,y,x-1/2
y+1/4,z+1/4,-x
-z+1/4,y+1/2,-x-1/4
z,-y+1/4,-x-3/4
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
O1 O-2 0.2519 0.2519 0.2519 1 0.0
Ni2 Ni+2 0 0 0 0.28 0.0
Ti1 Ti+4 0.125 0.125 0.125 0.66 0.0
Ni1 Ni+2 0.5 0.5 0.5 1.03 0.0
