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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001739.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_1001739
_chemical_name_systematic
;
Neodymium calcium manganese oxide (0.7/0.3/1/3)
;
_chemical_formula_structural       '(Nd0.7 Ca0.3) Mn O3'
_chemical_formula_sum              'Ca.3 Mn Nd.7 O3'
_publ_section_title
;
Low temperature orthorhombic to monoclinic transition due to size
effect in Nd0.7 Ca0.3-x Srx Mn O3 : evidence for a new type of charge
ordering
;
loop_
_publ_author_name
  'Millange, F'
  'Caignaert, V'
  'Mather, G'
  'Suard, E'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    127
_journal_year                      1996
_journal_page_first                131
_journal_page_last                 135
_cell_length_a                     5.4881(1)
_cell_length_b                     7.6337(1)
_cell_length_c                     5.3968(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90.2
_cell_angle_gamma                  90
_cell_volume                       226.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Ca2+   2.000
  Mn4+   3.600
  Mn3+   3.000
  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+   2 e 0.0421(5) 0.25 -0.0084(6) 0.7  0 d
  Ca1   Ca2+   2 e 0.0421(5) 0.25 -0.0084(6) 0.3  0 d
  Nd2   Nd3+   2 e 0.5441(5) 0.25 0.5067(5) 0.7  0 d
  Ca2   Ca2+   2 e 0.5441(5) 0.25 0.5067(5) 0.3  0 d
  Mn1   Mn4+   2 c 0. 0. 0.5 1.  0 d
  Mn2   Mn3+   2 b 0.5 0. 0. 1.  0 d
  O1    O2-    2 e 0.4837(6) 0.25 0.0756(6) 1.  0 d
  O2    O2-    2 e 0.9839(6) 0.25 0.4240(7) 1.  0 d
  O3    O2-    4 f 0.2918(4) 0.0412(5) 0.7091(4) 1.  0 d
  O4    O2-    4 f 0.7967(4) 0.038(5) 0.7820(4) 1.  0 d
_refine_ls_R_factor_all            0.047