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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000290.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_1000290
loop_
_publ_author_name
'Huang, T C'
'Parrish, W'
'Toraya, H'
'Lacorre, P'
'Torrance, J B'
_publ_section_title
;
High temperature crystal structures of orthorhombic and rhombohedral
PrNiO₃
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1091
_journal_page_last               1098
_journal_paper_doi               10.1016/0025-5408(90)90138-R
_journal_volume                  25
_journal_year                    1990
_chemical_formula_structural     'Pr Ni O3'
_chemical_formula_sum            'Ni O3 Pr'
_chemical_name_systematic        'Praseodymium 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                   5.4146(1)
_cell_length_b                   5.3757(1)
_cell_length_c                   7.6199(2)
_cell_volume                     221.8
_refine_ls_R_factor_all          0.032
_cod_database_code               1000290
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
Pr1 Pr3+ 4 c 0.9957(3) 0.0291(1) 0.25 1. 0 d
Ni1 Ni3+ 4 b 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0680(17) 0.4926(10) 0.25 1. 0 d
O2 O2- 8 d 0.7175(13) 0.2844(14) 0.0351(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni3+ 3.000
O2- -2.000
