#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008709.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_1008709
_chemical_name_systematic          'Dilanthanum niccolate'
_chemical_formula_structural       'La2 (Ni O4)'
_chemical_formula_sum              'La2 Ni O4'
_publ_section_title
;
Structural characterization of an orthorhombic form of La Ni O4
;
_space_group_IT_number           50
_symmetry_space_group_name_Hall  'P 2 2 -1bc'
_symmetry_space_group_name_H-M   'P n c b :1'
_[local]_cod_cif_authors_sg_H-M  'P n c b S'
loop_
_publ_author_name
  'Odier, P'
  'Leblanc, M'
  'Choisnet, J'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    21
_journal_year                      1986
_journal_page_first                787
_journal_page_last                 796
_cell_length_a                     5.468(2)
_cell_length_b                     5.535(2)
_cell_length_c                     12.547(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       379.7
_cell_formula_units_Z              4
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,1/2-y,1/2-z'
  '-x,1/2+y,1/2+z'
  '-x,-y,z'
  '-x,y,-z'
  'x,1/2+y,1/2-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Ni2+   2.000
  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
  La1   La3+   4 g 0. 0. 0.3774(9) 1.  0 d
  La2   La3+   4 h 0.5 0. 0.1367(8) 1.  0 d
  Ni1   Ni2+   2 a 0. 0. 0. 1.  0 d
  Ni2   Ni2+   2 c 0.5 0. 0.5 1.  0 d
  O1    O2-    4 g 0. 0. 0.195(2) 1.  0 d
  O2    O2-    4 h 0.5 0. 0.326(1) 1.  0 d
  O3    O2-    8 m 0.226(3) 0.250(8) 0.007(2) 1.  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1008709