#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002497.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_2002497
_chemical_name_systematic          'Barium distrontium scandium indium oxide'
_chemical_formula_structural       'Ba Sr2 Sc In O6'
_chemical_formula_sum              'Ba In O6 Sc Sr2'
_publ_section_title
;
Der Ba3 In2 O6-Typ mit Sc3+ in tetragonal pyramidaler Koordination: Zur
Kenntnis von Ba Sr2 Sc In O6
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Abed, M'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    596
_journal_year                      1991
_journal_page_first                29
_journal_page_last                 33
_cell_length_a                     4.1020(6)
_cell_length_b                     4.1020(6)
_cell_length_c                     20.68529(460)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       348.1
_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
  Sc3+   3.000
  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 1.  0 d
  Sr2   Sr2+   4 e 0. 0. 0.3176(1) 0.5  0 d
  Ba1   Ba2+   4 e 0. 0. 0.3176(1) 0.5  0 d
  Sc1   Sc3+   4 e 0. 0. 0.0988(1) 0.5  0 d
  In1   In3+   4 e 0. 0. 0.0988(1) 0.5  0 d
  O1    O2-    8 g 0. 0.5 0.0803(3) 1.  0 d
  O2    O2-    4 e 0. 0. 0.1965(6) 1.  0 d
_refine_ls_R_factor_all            0.027