#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001480.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_1001480
_chemical_name_systematic
;
Neodymium strontium copper oxide (1.8/1.2/2/6)
;
_chemical_formula_structural       '(Nd1.79 Sr1.21) Cu2 O6'
_chemical_formula_sum              'Cu2 Nd1.79 O6 Sr1.21'
_publ_section_title
;
Structural peculiarities of two layered cuprates, NdSrCuO~3.5~ and
Nd~1.8~Sr~1.2~Cu~2~O~6-d~elta
;
loop_
_publ_author_name
  'Labbe, P'
  'Ledesert, M'
  'Caignaert, V'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    91
_journal_year                      1991
_journal_page_first                362
_journal_page_last                 369
_cell_length_a                     3.8365(4)
_cell_length_b                     3.8365(4)
_cell_length_c                     19.652(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       289.3
_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
  Sr2+   2.000
  Cu2+   2.105
  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+   2 a 0. 0. 0. 0.75  0 d
  Sr1   Sr2+   2 a 0. 0. 0. 0.25  0 d
  Nd2   Nd3+   4 e 0. 0. 0.18025(9) 0.52  0 d
  Sr2   Sr2+   4 e 0. 0. 0.18025(9) 0.48  0 d
  Cu1   Cu2+   4 e 0. 0. 0.5916(2) 1.  0 d
  O1    O2-    8 g 0. 0.5 0.0817(6) 1.  0 d
  O2    O2-    4 e 0. 0. 0.701(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Nd1   0.0068(5) 0. 0. 0.0068(5) 0. 0.0040(7)
  Sr1   0.0068(5) 0. 0. 0.0068(5) 0. 0.0040(7)
  Nd2   0.0144(5) 0. 0. 0.0144(5) 0. 0.0091(6)
  Sr2   0.0144(5) 0. 0. 0.0144(5) 0. 0.0091(6)
  Cu1   0.0060(7) 0. 0. 0.0060(7) 0. 0.011(1)
_refine_ls_R_factor_all            0.034