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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1006014.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_1006014
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.95/.05/1/4)
;
_chemical_formula_structural       'Nd1.95 Ce.05 Cu O4'
_chemical_formula_sum              'Ce.05 Cu Nd1.95 O4'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
loop_
_publ_author_name
  'Paulus, E F'
  'Yehia, I'
  'Fuess, H'
  'Rodriguez, J'
  'Vogt, T'
  'Stroebel, J'
  'Klauda, M'
  'Saemann-Ischenko, G'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    73
_journal_year                      1990
_journal_page_first                791
_journal_page_last                 795
_journal_issue                     11
_cell_length_a                     3.94056(3)
_cell_length_b                     3.94056(3)
_cell_length_c                     12.1130(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       188.1
_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
  Ce3+   3.000
  Cu2+   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+   4 e 0. 0. 0.3519(1) 0.975  0 d
  Ce1   Ce3+   4 e 0. 0. 0.3519(1) 0.025  0 d
  Cu1   Cu2+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    4 c 0. 0.5 0. 1.  0 d
  O2    O2-    4 d 0. 0.5 0.25 1.  0 d
_refine_ls_R_factor_all            0.0491