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#$Date: 2023-12-14 14:42:36 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000315.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_1000315
loop_
_publ_author_name
'García-Muñoz, J. L.'
'Rodríguez-Carvajal, J.'
'Lacorre, P.'
'Torrance, J. B.'
_publ_section_title
;
 Neutron-diffraction study of RNiO₃ (R= La, Pr, Nd, Sm): Electronically
 induced structural changes across the metal-insulator transition
;
_journal_coden_ASTM              PRBMDO
_journal_issue                   8
_journal_name_full
;
 Physical Review B: Condensed Matter and Materials Physics
;
_journal_page_first              4414
_journal_page_last               4425
_journal_paper_doi               10.1103/PhysRevB.46.4414
_journal_volume                  46
_journal_year                    1992
_chemical_formula_structural     'Nd (Ni O3)'
_chemical_formula_sum            'Nd Ni O3'
_chemical_name_systematic        'Neodymium nickel(III) oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_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                   5.3824(3)
_cell_length_b                   5.3861(2)
_cell_length_c                   7.6066(3)
_cell_volume                     220.5
_refine_ls_R_factor_all          0.042
_cod_database_code               1000315
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 4 c 0.994(1) 0.0384(3) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0731(13) 0.4919(7) 0.25 1. 0 d
O2 O2- 8 d 0.7116(8) 0.2866(8) 0.0387(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni3+ 3.000
O2- -2.000
