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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000345.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_1000345
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Ba₃V₂O₄F₈:(V₄(O,F)₂₀)⁸⁻ tetrameric groups of octahedra
inserted in a tridimensional network of (FBa₄) tetrahedra
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1597
_journal_page_last               1602
_journal_paper_doi               10.1002/zaac.19936190915
_journal_volume                  619
_journal_year                    1993
_chemical_formula_structural     'Ba3 (V2 O4 F8)'
_chemical_formula_sum            'Ba3 F8 O4 V2'
_chemical_name_systematic        'Barium tetraoxooctafluorodivanadate'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.945(4)
_cell_length_b                   10.277(1)
_cell_length_c                   9.673(1)
_cell_volume                     988.6
_refine_ls_R_factor_all          0.033
_cod_database_code               1000345
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,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
Ba1 Ba2+ 4 f 0. 0.5 0.2537(1) 1. 0 d
Ba2 Ba2+ 4 g 0.2040(1) 0.2168(1) 0. 1. 0 d
Ba3 Ba2+ 4 g 0.6639(1) 0.3496(1) 0. 1. 0 d
V1 V5+ 8 h 0.3643(2) 0.3937(2) 0.3030(2) 1. 0 d
O1 O2- 4 e 0. 0. 0.1358(11) 1. 0 d
F1 F1- 4 g 0.7166(8) 0.5863(8) 0.5 1. 0 d
F2 F1- 4 g 0.4615(9) 0.1413(9) 0. 1. 0 d
F3 F1- 4 g 0.1431(8) 0.4668(7) 0. 1. 0 d
O2 O2- 8 h 0.1930(6) 0.3136(5) 0.2712(7) 0.25 0 d
F4 F1- 8 h 0.1930(6) 0.3136(5) 0.2712(7) 0.75 0 d
O3 O2- 8 h 0.0669(6) 0.7451(7) 0.1402(8) 0.25 0 d
F5 F1- 8 h 0.0669(6) 0.7451(7) 0.1402(8) 0.75 0 d
O4 O2- 8 h 0.4106(6) 0.3908(8) 0.1356(8) 1. 0 d
F6 F1- 8 h 0.2608(5) 0.5580(5) 0.2755(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V5+ 5.000
O2- -2.000
F1- -1.000
