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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/75/1537509.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_1537509
loop_
_publ_author_name
'Kemmler-Sack, S.'
'Herrmann, M.'
_publ_section_title
;
 Die Struktur von Ba4 Sc Re W O12 - Zur Funktion von oktaedrischen
 Kationenfehlstellen in Perowskitstapelvarianten
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              171
_journal_page_last               180
_journal_volume                  480
_journal_year                    1981
_chemical_formula_sum            'Ba4 O12 Re Sc W'
_chemical_name_systematic        'Ba4 Sc Re W O12'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.755
_cell_length_b                   5.755
_cell_length_c                   27.85
_cell_volume                     798.816
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Kemmler-Sack_ZAACAB_1981_8.cif
_cod_data_source_block           Ba4O12Re1Sc1W1
_cod_original_cell_volume        798.8156
_cod_original_formula_sum        'Ba4 O12 Re1 Sc1 W1'
_cod_database_code               1537509
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Sc1 Sc+3 0 0 0 1 0.0
O1 O-2 0.1667 0.3333 0.625 1 0.0
W1 W+6 0 0 0.422 0.5 0.0
Ba2 Ba+2 0 0 0.132 1 0.0
Ba1 Ba+2 0 0 0.282 1 0.0
Re1 Re+7 0 0 0.422 0.5 0.0
O2 O-2 0.1667 0.3333 0.458 1 0.0