#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/24/2002497.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
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Abed, M'
_publ_section_title
;
Der Ba3 In2 O6-Typ mit Sc3+ in tetragonal pyramidaler Koordination: Zur
Kenntnis von Ba Sr2 Sc In O6
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              29
_journal_page_last               33
_journal_paper_doi               10.1002/zaac.19915960105
_journal_volume                  596
_journal_year                    1991
_chemical_formula_structural     'Ba Sr2 Sc In O6'
_chemical_formula_sum            'Ba In O6 Sc Sr2'
_chemical_name_systematic        'Barium distrontium scandium indium oxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1020(6)
_cell_length_b                   4.1020(6)
_cell_length_c                   20.68529(460)
_cell_volume                     348.1
_refine_ls_R_factor_all          0.027
_cod_database_code               2002497
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ba2+ 2.000
Sc3+ 3.000
In3+ 3.000
O2- -2.000
