#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000353.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_1000353
_chemical_name_systematic
;
Barium tris(oxohexafluoroniobate) hydrogendifluoride
;
_chemical_formula_structural       'Ba5 (Nb O F6)3 (H F2)'
_chemical_formula_sum            'Ba5 F20 H Nb3 O3'
_[local]_cod_chemical_formula_sum_orig 'H Ba5 F20 Nb3 O3'
_publ_section_title
;
Ba~5~Nb~3~O~3~F~18~(HF~2~): synthesis and crystal structure
;
loop_
_publ_author_name
  'Crosnier-Lopez, M P'
  'Duroy, H'
  'Fourquet, J L'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    107
_journal_year                      1993
_journal_page_first                211
_journal_page_last                 217
_cell_length_a                     11.935(1)
_cell_length_b                     11.935(1)
_cell_length_c                     7.852(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       968.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Nb5+   5.000
  F1-   -1.000
  O2-   -2.000
  H1+    1.000
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+   2 b 0. 0. 0. 1.  0 d
  Ba2   Ba2+   2 c 0.3333 0.6667 0.25 1.  0 d
  Ba3   Ba2+   6 h 0.6401(1) 0.5605(1) 0.25 1.  0 d
  Nb1   Nb5+   6 h 0.2819(1) 0.3285(1) 0.25 1.  0 d
  F1    F1-   12 i 0.3921(3) 0.4901(3) 0.0989(5) 1.  0 d
  F2    F1-    6 h 0.2434(5) 0.8359(5) 0.25 1.  0 d
  F3    F1-   12 i 0.2261(4) 0.2776(3) 0.4900(5) 1.  0 d
  O1    O2-    6 h 0.1411(6) 0.1413(5) 0.25 0.5  0 d
  F4    F1-    6 h 0.1411(6) 0.1413(5) 0.25 0.5  0 d
  O2    O2-    6 h 0.7015(6) 0.1152(6) 0.25 0.5  0 d
  F5    F1-    6 h 0.7015(6) 0.1152(6) 0.25 0.5  0 d
  F6    F1-    4 f 0.3333 0.6667 0.8907(10) 1.  0 d
  H1    H1+   12 i -1. -1. -1. 0.1667  0 dum
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   0.0226(3) 0.0113(1) 0. 0.0226(3) 0. 0.0082(3)
  Ba2   0.0099(2) 0.0050(1) 0. 0.0099(2) 0. 0.0151(4)
  Ba3   0.0123(2) 0.0068(2) 0. 0.0128(2) 0. 0.0109(2)
  Nb1   0.0135(3) 0.0031(2) 0. 0.0096(3) 0. 0.0110(3)
  F1    0.0170(15) 0.0050(12) 0.0041(13) 0.0124(14) 0.0004(13) 0.0140(16)
  F2    0.0155(22) 0.0053(20) 0. 0.0142(23) 0. 0.0233(27)
  F3    0.0196(16) 0.0070(13) 0.0019(14) 0.0175(16) 0.0020(13) 0.0126(16)
  O1    0.0306(31) -0.0071(21) 0. 0.0102(23) 0. 0.0219(29)
  F4    0.0306(31) -0.0071(21) 0. 0.0102(23) 0. 0.0219(29)
  O2    0.0206(30) 0.0056(23) 0. 0.0049(23) 0. 0.0366(38)
  F5    0.0206(30) 0.0056(23) 0. 0.0049(23) 0. 0.0366(38)
  F6    0.0242(22) 0.0121(11) 0. 0.0242(22) 0. 0.0110(33)
_refine_ls_R_factor_all            0.025