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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/25/4002507.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_4002507
loop_
_publ_author_name
'Kim, S.-J.'
'Martinez-Lope, M.J.'
'Alonso, J.A.'
'Fernandez-Diaz, M.T.'
'Presniakov, I.'
'Demazeau, G.'
_publ_section_title
;
 Evidence of Ni(III) disproportionation in the Tl Ni O3 perovskite lattice
 through neutron powder diffraction and Mossbauer spectroscopy
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              4926
_journal_page_last               4932
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Ni O3 Tl'
_chemical_name_systematic        'Tl Ni O3'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.002
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2545
_cell_length_b                   5.3674
_cell_length_c                   7.5607
_cell_volume                     213.234
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Kim_CMATEX_2002_1129.cif
_cod_data_source_block           Ni1O3Tl1
_cod_original_cell_volume        213.2345
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'Ni1 O3 Tl1'
_cod_database_code               4002507
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
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
Ni1 Ni+3 0.5 0 0 1 0.0
O1 O-2 0.1061 0.4527 0.2406 1 0.0
O2 O-2 0.691 0.3088 0.052 1 0.0
Ni2 Ni+3 0.5 0 0.5 1 0.0
O3 O-2 0.206 0.2154 0.9396 1 0.0
Tl1 Tl+3 0.9865 0.04902 0.2497 1 0.0
