#------------------------------------------------------------------------------
#$Date: 2016-10-28 11:42:16 +0300 (Fri, 28 Oct 2016) $
#$Revision: 187654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/43/1544391.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_1544391
loop_
_publ_author_name
'Shpanchenko, R.V.'
'Abakumov, A.M.'
'Antipov, E.V.'
'Nistor, L.'
'Tendeloo, Van, G.'
'Amelinckx, S.'
_publ_section_title
;
 Structural study of the new complex oxides Ba5-ySryR2-xAl2Zr1+xO12+x/2 (R
 = Gd-Lu, Y, Sc)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              180
_journal_page_last               192
_journal_volume                  118
_journal_year                    1995
_chemical_formula_sum            'Ba4.5 O13.33 Sc1.33 Sr0.5 Zr1.67'
_chemical_name_common            Ba4.5Sr0.5Sc1.33Zr1.67O13.33
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.81770(7)
_cell_length_b                   5.81770(7)
_cell_length_c                   24.1947(3)
_cell_volume                     709.175(15)
_cod_data_source_file            Ba4.5Sr0.5Sc1.33Zr1.67O13.33.cif
_cod_data_source_block           Ba4.5Sr0.5Sc1.33Zr1.67O13.33
_cod_original_formula_sum        'Ba4.5 Sr0.5 Sc1.33 Zr1.67 O13.33'
_cod_database_code               1544391
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'-x, -y, z+1/2'
'x, y, -z+1/2'
'y, -x+y, z+1/2'
'-y, x-y, -z+1/2'
'x-y, x, z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'-y, -x, -z+1/2'
'y, x, z+1/2'
'-x+y, y, -z+1/2'
'x-y, -y, z+1/2'
'x, x-y, -z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ba1 1.0 0.000000 0.000000 0.3579(4) Biso 1.100000 Ba
BaSr 0.7500 0.666667 0.333333 0.5441(4) Biso 1.500000 Ba
BaSr 0.2500 0.666667 0.333333 0.5441(4) Biso 1.500000 Sr
Ba3 1.0 0.666667 0.333333 0.250000 Biso 4.133290 Ba
ZrSc 0.6667 0.000000 0.000000 0.000000 Biso 0.400000 Zr
ZrSc 0.3333 0.000000 0.000000 0.000000 Biso 0.400000 Sc
ScZr 0.5000 0.666667 0.333333 0.3993(7) Biso 1.100000 Sc
ScZr 0.5000 0.666667 0.333333 0.3993(7) Biso 1.100000 Zr
Al 1.0 0.666667 0.333333 0.817(2) Biso 0.200000 Al
O1 1.0 0.510(3) 0.020(3) 0.6530(10) Biso 0.800000 O
O2 1.0 0.328(8) 0.164(8) 0.4480(10) Biso 0.800000 O
O3 1.0 0.333333 0.666667 0.250000 Biso 0.800000 O
O4 0.3333 0.000000 0.000000 0.250000 Biso 0.800000 O
