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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/25/4002580.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_4002580
loop_
_publ_author_name
'Henry, P.F.'
'Weller, M.T.'
'Wilson, C.C.'
_publ_section_title
;
 Variable temperature powder neutron diffraction study of Sm Ni O3 through
 its M-I transition using a combination of samarium and nickel isotopic
 substitution
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              4104
_journal_page_last               4110
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Ni O3 Sm'
_chemical_name_systematic        'Sm Ni O3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.32854
_cell_length_b                   5.41493
_cell_length_c                   7.5628
_cell_volume                     218.215
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Henry_CMATEX_2002_310.cif
_cod_data_source_block           Ni1O3Sm1
_cod_original_cell_volume        218.2145
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Ni1 O3 Sm1'
_cod_database_code               4002580
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,z-1/2
x,y,-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 0.0676 0.4813 0.25 1 0.0
Sm1 Sm+3 0.9926 0.04264 0.25 1 0.0
O2 O-2 0.7082 0.2971 0.04602 1 0.0