#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002139.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_2002139
_chemical_name_systematic          'Neodymium copper nickel oxide (2/0.5/0.5/4)'
_chemical_formula_structural       'Nd2 (Cu0.5 Ni0.5) O4'
_chemical_formula_sum              'Cu.5 Nd2 Ni.5 O4'
_publ_section_title
;
Nd1.5 Sr0.5 (Cu, Al)O4 und Nd2 (Cu, Ni) O4, ein Beitrag zur
Koordination der Cu(2+) - Positionen
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Harneit, O'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    573
_journal_year                      1989
_journal_page_first                7
_journal_page_last                 11
_cell_length_a                     5.3653(30)
_cell_length_b                     5.4364(14)
_cell_length_c                     12.4599(89)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       363.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C c 2 a'
_symmetry_Int_Tables_number        41
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,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'
  'x,1/2+y,1/2-z'
  '-x,1/2+y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Cu2+   2.000
  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 b 0.0164(17) 0. 0.3591(3) 1.  0 d
  Cu1   Cu2+   4 a 0. 0.0145(77) 0. 0.5  0 d
  Ni1   Ni2+   4 a 0. 0.0145(77) 0. 0.5  0 d
  O1    O2-    8 b 0.25 0.257(14) 0. 1.  0 d
  O2    O2-    8 b 0. 0.061(7) 0.171(3) 1.  0 d
_refine_ls_R_factor_all            0.063