#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1006048.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_1006048
_chemical_name_systematic          'Lanthanum nickel oxide (2/1/4.1)'
_chemical_formula_structural       'La2 (Ni O4.1)'
_chemical_formula_sum              'La2 Ni O4.1'
_publ_section_title
;
Neutron diffraction study on structural and magnetic properties of
La~2~NiO~4~
;
loop_
_publ_author_name
  'Rodriguez-Carvajal, J'
  'Fernandez-Diaz, M T'
  'Martinez, J L'
_journal_name_full                 'Journal of Physics: Condensed Matter'
_journal_coden_ASTM                JCOMEL
_journal_volume                    3
_journal_year                      1991
_journal_page_first                3215
_journal_page_last                 3234
_cell_length_a                     5.4897(3)
_cell_length_b                     5.4897(3)
_cell_length_c                     12.5708(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       378.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,-x,z'
  '-y,x,z'
  '-x,y,z'
  '-x,-y,z'
  'y,x,z'
  'y,-x,z'
  'x,-y,z'
  'x,y,-z'
  '-y,-x,-z'
  '-y,x,-z'
  '-x,y,-z'
  '-x,-y,-z'
  'y,x,-z'
  'y,-x,-z'
  'x,-y,-z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-y,1/2-x,1/2+z'
  '1/2-y,-x,1/2+z'
  '1/2-y,1/2-x,z'
  '-y,1/2+x,1/2+z'
  '1/2-y,x,1/2+z'
  '1/2-y,1/2+x,z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  'y,1/2-x,1/2+z'
  '1/2+y,-x,1/2+z'
  '1/2+y,1/2-x,z'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2-y,z'
  'x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-y,1/2-x,1/2-z'
  '1/2-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '-y,1/2+x,1/2-z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2+x,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  'y,1/2+x,1/2-z'
  '1/2+y,x,1/2-z'
  '1/2+y,1/2+x,-z'
  'y,1/2-x,1/2-z'
  '1/2+y,-x,1/2-z'
  '1/2+y,1/2-x,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Ni2+   2.200
  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+   8 e 0. 0. 0.3622(3) 1.  0 d
  Ni1   Ni2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 c 0.25 0.25 0. 1.  0 d
  O2    O2-    8 e 0. 0. 0.1772(9) 0.8  0 d
  O3    O2-    8 ? 0.25 0.25 0.25 0.05  0 d
  O4    O2-   32 m -0.062(5) -0.062(5) 0.175(5) 0.05  0 d
_refine_ls_R_factor_all            0.043