#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002448.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_2002448
_chemical_name_systematic          'Dibarium strontium diindium oxide'
_chemical_formula_structural       'Ba2 Sr In2 O6'
_chemical_formula_sum              'Ba2 In2 O6 Sr'
_publ_section_title
;
Zur Atomverteilung in Ba2 Sr In2 O6 mit einem Beitrag zur Existenz des
Calciumferrat(III)-Typs bei Oxoindaten
;
loop_
_publ_author_name
  'Lalla, A'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    588
_journal_year                      1990
_journal_page_first                117
_journal_page_last                 122
_cell_length_a                     4.1678(5)
_cell_length_b                     4.1678(5)
_cell_length_c                     21.28989(540)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       369.8
_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
  Sr2+   2.000
  Ba2+   2.000
  In3+   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
  Sr1   Sr2+   2 b 0. 0. 0.5 0.735  0 d
  Ba1   Ba2+   2 b 0. 0. 0.5 0.265  0 d
  Sr2   Sr2+   4 e 0. 0. 0.31789(4) 0.1325  0 d
  Ba2   Ba2+   4 e 0. 0. 0.31789(4) 0.8675  0 d
  In1   In3+   4 e 0. 0. 0.09875(5) 1.  0 d
  O1    O2-    8 g 0. 0.5 0.0791(3) 1.  0 d
  O2    O2-    4 e 0. 0. 0.1962(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Sr1   0.75(5) 0. 0. 0.75(5) 0. 0.81(6)
  Ba1   0.75(5) 0. 0. 0.75(5) 0. 0.81(6)
  Sr2   0.90(2) 0. 0. 0.90(2) 0. 0.86(3)
  Ba2   0.90(2) 0. 0. 0.90(2) 0. 0.86(3)
  In1   0.69(2) 0. 0. 0.69(2) 0. 1.07(4)
  O1    1.52(35) 0. 0. 0.78(30) 0. 2.2(3)
  O2    1.92(31) 0. 0. 1.92(31) 0. 1.27(43)
_refine_ls_R_factor_all            0.026