#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000304.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_1000304
_chemical_name_systematic          'Samarium nickel(III) oxide'
_chemical_formula_structural       'Sm Ni O3'
_chemical_formula_sum              'Ni O3 Sm'
_publ_section_title
;
Synthesis, crystal structure and properties of metallic PrNiO~3~:
comparison with metallic NdNiO~3~ and semiconducting SmNiO~3~
;
loop_
_publ_author_name
  'Lacorre, P'
  'Torrance, J B'
  'Pannetier, J'
  'Nazzal, A I'
  'Wang, P W'
  'Huang, T C'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    91
_journal_year                      1991
_journal_page_first                225
_journal_page_last                 237
_cell_length_a                     5.3283(1)
_cell_length_b                     5.4374(1)
_cell_length_c                     7.5675(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       219.2
_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
  Sm3+   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
  Sm1   Sm3+   4 c 0.9894(2) 0.0514(1) 0.25 1.  0 d
  Ni1   Ni3+   4 b 0.5 0. 0. 1.  0 d
  O1    O2-    4 c 0.0951(16) 0.4813(13) 0.25 1.  0 d
  O2    O2-    8 d 0.7119(12) 0.2890(12) 0.0426(8) 1.  0 d
_refine_ls_R_factor_all            0.033