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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/1/00/03/1000358.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_1000358
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Crystal structure of a new acentric oxide fluoride of VIV: BaVOF₄
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              309
_journal_page_last               312
_journal_paper_doi               10.1002/zaac.19946200216
_journal_volume                  620
_journal_year                    1993
_chemical_formula_structural     'Ba (V O F4)'
_chemical_formula_sum            'Ba F4 O V'
_chemical_name_systematic        'Barium oxotetrafluorovanadate(IV)'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.920(1)
_cell_length_b                   27.60799(200)
_cell_length_c                   7.375(1)
_cell_volume                     1612.6
_refine_ls_R_factor_all          0.026
_cod_database_code               1000358
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,1/4+z
1/4+x,1/4-y,1/4+z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+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+ 16 b 0.7724(1) 0.9451(1) 0. 1. 0 d
V1 V4+ 16 b 0.0047(1) 0.3274(1) 0.7485(2) 1. 0 d
F1 F1- 16 b 0.4057(4) 0.1370(1) 0.9499(4) 1. 0 d
F2 F1- 16 b 0.1659(5) -0.0314(1) 0.1690(5) 1. 0 d
F3 F1- 16 b 0.6516(5) 0.2023(1) 0.5809(5) 1. 0 d
F4 F1- 16 b 0.4708(4) 0.1195(1) 0.5690(5) 1. 0 d
O1 O2- 16 b 0.4183(5) -0.0460(1) 0.9382(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V4+ 4.000
F1- -1.000
O2- -2.000
