#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1006011.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_1006011
_chemical_name_systematic          'Dineodymium nickel oxide'
_chemical_formula_structural       'Nd2 Ni O4'
_chemical_formula_sum              'Nd2 Ni O4'
_publ_section_title
;
Magnetic And X-Ray Diffraction Characterization of Stoichiometric Pr~2~
Ni O~4~ and Nd~2~ Ni O~4~ Oxides
;
loop_
_publ_author_name
  'Puche, R S'
  'Fernandez, F'
  'Rodriguez=Carvajal, J'
  'Martinez, J L'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    72
_journal_year                      1989
_journal_page_first                273
_journal_page_last                 277
_cell_length_a                     5.3814(5)
_cell_length_b                     5.5850(2)
_cell_length_c                     12.1143(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       364.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'B m a b'
_symmetry_Int_Tables_number        64
_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'
  '1/2+x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2+y,-z'
  '1/2+x,1/2-y,z'
  '1/2-x,-y,1/2-z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2-y,z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   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
  Nd1   Nd3+   8 f 0. -0.0151(3) 0.3637(1) 1.  0 d
  Ni1   Ni2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 e 0.25 0.25 -0.011(2) 1.  0 d
  O2    O2-    8 f 0. 0.078(3) 0.182(1) 1.  0 d