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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Praseodymium nickel(III) oxide'
_chemical_formula_structural       'Pr Ni O3'
_chemical_formula_sum              'Ni O3 Pr'
_publ_section_title
;
High temperature crystal structures of orthorhombic and rhombohedral
PrNiO~3~
;
loop_
_publ_author_name
  'Huang, T C'
  'Parrish, W'
  'Toraya, H'
  'Lacorre, P'
  'Torrance, J B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    25
_journal_year                      1990
_journal_page_first                1091
_journal_page_last                 1098
_cell_length_a                     5.4146(1)
_cell_length_b                     5.3757(1)
_cell_length_c                     7.6199(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       221.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Pr3+   3.000
  Ni3+   3.000
  O2-   -2.000
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
_refine_ls_R_factor_all            0.032
_cod_database_code 1000290