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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/52/85/1528574.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_1528574
loop_
_publ_author_name
'Herrmann, M.'
'Kemmler-Sack, S.'
_publ_section_title
;
 Ueber hexagonale Perowskite mit Kationenfehlstellen XXIII. Die
 rhomboedrischen 12L-Stapelvarianten vom Typ Ba3 La B(II) Re(VII) W(VI) ()
 O12 mit B(II) = Mg, Co, Ni, Cu, Zn
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              113
_journal_page_last               117
_journal_volume                  470
_journal_year                    1980
_chemical_formula_sum            'Ba3 La O12 Re W Zn'
_chemical_name_systematic        'Ba3 La Zn 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                   5.697
_cell_length_b                   5.697
_cell_length_c                   27.63
_cell_volume                     776.612
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Herrmann_ZAACAB_1980_52.cif
_cod_data_source_block           Ba3La1O12Re1W1Zn1
_cod_original_cell_volume        776.6118
_cod_original_formula_sum        'Ba3 La1 O12 Re1 W1 Zn1'
_cod_database_code               1528574
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
Re1 Re+7 0 0 0.421 0.5 0.0
W1 W+6 0 0 0.421 0.5 0.0
O1 O-2 0.1667 -0.1667 0.625 1 0.0
Ba1 Ba+2 0 0 0.293 0.75 0.0
La1 La+3 0 0 0.293 0.25 0.0
La2 La+3 0 0 0.13 0.25 0.0
Ba2 Ba+2 0 0 0.13 0.75 0.0
O2 O-2 0.1667 -0.1667 0.458 1 0.0
Zn1 Zn+2 0 0 0 1 0.0
