#------------------------------------------------------------------------------
#$Date: 2009-05-13 19:45:18 +0100 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000347.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_1000347
_chemical_name_systematic          'Neodymium nickel oxide (4/3/8)'
_chemical_formula_structural       'Nd4 Ni3 O8'
_chemical_formula_sum              'Nd4 Ni3 O8'
_publ_section_title
;
Passage from T-type to T'-type arrangement by reducing R~4~Ni~3~O~10~
to R~4~Ni~3~O~8~ (R=La, Pr, Nd)
;
loop_
_publ_author_name                  'Lacorre, Ph'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    97
_journal_year                      1992
_journal_page_first                495
_journal_page_last                 500
_cell_length_a                     3.9171(1)
_cell_length_b                     3.9171(1)
_cell_length_c                     25.307(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       388.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Ni1+   1.333
  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+   4 e 0. 0. 0.4339(1) 1.  0 d
  Nd2   Nd3+   4 e 0. 0. 0.2984(1) 1.  0 d
  Ni1   Ni1+   2 a 0. 0. 0. 1.  0 d
  Ni2   Ni1+   4 e 0. 0. 0.1248(2) 1.  0 d
  O1    O2-    4 c 0. 0.5 0. 1.  0 d
  O2    O2-    8 g 0. 0.5 0.1250(4) 1.  0 d
  O3    O2-    4 d 0. 0.5 0.25 1.  0 d
_refine_ls_R_factor_all            0.027