#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001459.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_1001459
_chemical_name_systematic
;
Strontium neodymium copper oxide (2/1/2/5.8)
;
_chemical_formula_structural       'Sr2 Nd Cu2 O5.76'
_chemical_formula_sum              'Cu2 Nd O5.76 Sr2'
_publ_section_title
;
Neutron diffraction study of the layered cuprate Sr~2-x~Nd~1+x~Cu~2~O~6-
y~
;
loop_
_publ_author_name
  'Caignaert, V'
  'Retoux, R'
  'Michel, C'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    167
_journal_year                      1990
_journal_page_first                483
_journal_page_last                 490
_cell_length_a                     3.7701(1)
_cell_length_b                     11.4381(5)
_cell_length_c                     20.0938(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       866.5
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-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-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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Sr2+   2.000
  Cu2+   2.260
  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. 1.  0 d
  Sr1   Sr2+   4 g 0. 0.3018(5) 0. 0.63(15)  0 d
  Nd2   Nd3+   4 g 0. 0.3018(5) 0. 0.37(15)  0 d
  Sr2   Sr2+   4 i 0. 0. 0.1954(3) 0.37(15)  0 d
  Nd3   Nd3+   4 i 0. 0. 0.1954(3) 0.63(15)  0 d
  Sr3   Sr2+   8 l 0. 0.3248(4) 0.1770(2) 1.  0 d
  Cu1   Cu2+   4 i 0. 0. 0.5879(3) 1.  0 d
  Cu2   Cu2+   8 l 0. 0.3517(3) 0.6005(2) 1.  0 d
  O1    O2-    8 l 0. 0.1601(5) 0.4156(3) 1.  0 d
  O2    O2-    8 l 0. 0.1362(4) 0.0969(3) 1.  0 d
  O3    O2-    4 j 0.5 0. 0.4227(17) 0.29(3)  0 d
  O4    O2-    4 i 0. 0. 0.6860(4) 1.  0 d
  O5    O2-    8 l 0. 0.3485(5) 0.7008(2) 1.  0 d
  O6    O2-    4 h 0. 0.3690(6) 0.5 1.  0 d
  O7    O2-    4 f 0.284(5) 0. 0.5 0.35(2)  0 d
_refine_ls_R_factor_all            0.048
_cod_database_code 1001459