#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Barium oxotetrafluorovanadate(IV)'
_chemical_formula_structural       'Ba (V O F4)'
_chemical_formula_sum              'Ba F4 O V'
_publ_section_title
;
Crystal structure of a new acentric oxide fluoride of V^IV^: BaVOF~4~
;
loop_
_publ_author_name
  'Crosnier-Lopez, M P'
  'Duroy, H'
  'Fourquet, J L'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    620
_journal_year                      1993
_journal_page_first                309
_journal_page_last                 312
_cell_length_a                     7.920(1)
_cell_length_b                     27.60799(200)
_cell_length_c                     7.375(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1612.6
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'F d d 2'
_symmetry_Int_Tables_number        43
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  V4+    4.000
  F1-   -1.000
  O2-   -2.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0129(1) 0.0002(1) 0.0001(1) 0.0113(1) -0.0019(1) 0.0118(1)
  V1    0.0101(3) -0.0007(2) 0.0003(4) 0.0085(3) -0.0009(5) 0.0093(3)
  F1    0.0167(14) -0.0033(12) 0.0011(10) 0.0144(13) 0.0037(10) 0.0126(13)
  F2    0.0304(19) 0.0068(14) 0.0047(14) 0.0133(15) -0.0020(12) 0.0163(15)
  F3    0.0159(15) -0.0027(13) 0.0024(12) 0.0221(16) 0.0080(14) 0.0183(16)
  F4    0.0114(13) -0.0004(11) 0.0004(12) 0.0159(15) -0.0068(12) 0.0198(15)
  O1    0.0120(15) -0.0016(13) 0.0006(14) 0.0144(17) 0.0044(14) 0.025(2)
_refine_ls_R_factor_all            0.026
_cod_database_code 1000358