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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001765.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_1001765
_chemical_name_systematic
;
Neodymium strontium manganese oxide (0.5/0.5/1/3)
;
_chemical_formula_structural       'Nd0.5 Sr0.5 (Mn O3)'
_chemical_formula_sum            'Mn Nd0.5 O3 Sr0.5'
_[local]_cod_chemical_formula_sum_orig 'Mn Nd.5 O3 Sr.5'
_publ_section_title
;
The manganite Nd0.5 Sr0.5 Mn O3: a rare distortion of the perovskite
;
loop_
_publ_author_name
  'Caignaert, V'
  'Millange, F'
  'Hervieu, M'
  'Suard, E'
  'Raveau, B'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    99
_journal_year                      1996
_journal_page_first                173
_journal_page_last                 177
_journal_issue                     3
_cell_length_a                     5.431(2)
_cell_length_b                     7.625(2)
_cell_length_c                     5.477(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       226.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I m m a'
_symmetry_Int_Tables_number        74
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2+y,-z'
  'x,1/2-y,z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,-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,-y,1/2+z'
  '1/2-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Sr2+   2.000
  Mn4+   3.500
  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. 0.25 0.0016(22) 0.5  0 d
  Sr1   Sr2+   4 e 0. 0.25 0.0016(22) 0.5  0 d
  Mn1   Mn4+   4 b 0. 0. 0.5 1.  0 d
  O1    O2-    4 e 0. 0.25 0.5534(21) 1.  0 d
  O2    O2-    8 g 0.25 0.0268(10) 0.75 1.  0 d
_refine_ls_R_factor_all            0.028
_cod_database_code 1001765