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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/1/1001705.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_1001705
_chemical_name_systematic
;
Praseodymium calcium strontium manganese oxide (0.7/0.2/0.1/1/3)
;
_chemical_formula_structural       '(Pr0.7 Ca0.2 Sr0.1) Mn O3'
_chemical_formula_sum              'Ca.2 Mn O3 Pr.7 Sr.1'
_publ_section_title
;
Variation of the Jahn Teller distortion of Mn at the ferromagnetic
transition in the CMR perovskite Pr0.7 Ca0.2 Sr0.1 Mn O3
;
loop_
_publ_author_name
  'Caignaert, V'
  'Suard, E'
  'Maignan, A'
  'Simon, C'
  'Raveau, B'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_coden_ASTM                CMCAEK
_journal_volume                    321
_journal_year                      1995
_journal_page_first                515
_journal_page_last                 520
_cell_length_a                     5.4363(3)
_cell_length_b                     5.4462(3)
_cell_length_c                     7.6768(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       227.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pr3+   3.000
  Ca2+   2.000
  Sr2+   2.000
  Mn3+   3.300
  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
  Pr1   Pr3+   4 c 0.0056(7) 0.0306(3) 0.25 0.7  0 d
  Ca1   Ca2+   4 c 0.0056(7) 0.0306(3) 0.25 0.2  0 d
  Sr1   Sr2+   4 c 0.0056(7) 0.0306(3) 0.25 0.1  0 d
  Mn1   Mn3+   4 b 0.5 0. 0. 1.  0 d
  O1    O2-    4 c 0.0677(4) 0.4890(3) 0.25 1.  0 d
  O2    O2-    8 d 0.7171(3) 0.2841(2) 0.0351(2) 1.  0 d