#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000352.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_1000352
_chemical_name_systematic
;
Tribarium diniobium dioxide dodecafluoride dihydrate
;
_chemical_formula_structural       'Ba3 Nb2 O2 F12 (H2 O)2'
_chemical_formula_sum            'Ba3 F12 H4 Nb2 O4'
_[local]_cod_chemical_formula_sum_orig 'H4 Ba3 F12 Nb2 O4'
_publ_section_title
;
Ba~3~Nb~2~O~2~F~12~.2H~2~O: Synthesis and crystal structure
;
loop_
_publ_author_name
  'Crosnier-Lopez, M P'
  'Fourquet, J L'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    105
_journal_year                      1993
_journal_page_first                92
_journal_page_last                 99
_cell_length_a                     22.633(3)
_cell_length_b                     7.804(1)
_cell_length_c                     7.748(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1368.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c 21'
_symmetry_Int_Tables_number        36
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '-x,-y,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,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+   4 a 0. 0.1050(1) 0. 1.  0 d
  Ba2   Ba2+   8 b 0.1951(1) 0.3097(1) 0.7887(1) 1.  0 d
  Nb1   Nb5+   8 b 0.8600(1) 0.7676(1) 0.7907(1) 1.  0 d
  F1    F1-    8 b 0.2970(2) 0.1532(6) 0.6368(6) 1.  0 d
  F2    F1-    8 b 0.3867(2) 0.2905(7) 0.5405(6) 1.  0 d
  F3    F1-    8 b 0.4362(2) 0.3993(5) 0.7915(6) 1.  0 d
  F4    F1-    8 b 0.3830(2) 0.2971(7) 0.0373(5) 1.  0 d
  F5    F1-    8 b 0.2950(2) 0.1550(6) 0.9390(6) 1.  0 d
  F6    F1-    8 b 0.3964(2) 0.0398(5) 0.7947(8) 1.  0 d
  O1    O2-    8 b 0.3120(2) 0.4595(5) 0.7848(10) 1.  0 d
  O2    O2-    4 a 0.5 0.7197(12) 0.6630(13) 1.  2 d
  O3    O2-    4 a 0.5 0.0350(11) 0.4777(15) 1.  2 d
  H1    H1+    8 b -1. -1. -1. 2.  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   0.0137(2) 0. 0. 0.0188(2) -0.0018(2) 0.0112(2)
  Ba2   0.0119(1) 0.0010(1) 0.0001(1) 0.0120(1) 0.0002(2) 0.0100(1)
  Nb1   0.0143(2) -0.0101(2) -0.0001(2) 0.0240(2) 0.0004(3) 0.0096(2)
  F1    0.0147(17) -0.0074(16) -0.0023(14) 0.0211(21) -0.0019(16) 0.0106(17)
  F2    0.0149(17) -0.0038(16) 0.0022(15) 0.0227(20) -0.0021(14) 0.0158(20)
  F3    0.0151(15) -0.0105(13) -0.0004(16) 0.0284(19) -0.0021(27) 0.0182(16)
  F4    0.0215(20) -0.0104(19) -0.0014(15) 0.0309(24) -0.0040(14) 0.0094(18)
  F5    0.0147(16) -0.0035(15) 0.0009(15) 0.0170(19) 0.0003(15) 0.0127(18)
  F6    0.0205(16) 0.0058(13) 0.0006(22) 0.0175(16) 0.0022(20) 0.0317(21)
  O1    0.0210(18) 0.0019(13) -0.0011(24) 0.0084(15) 0.0013(23) 0.0244(21)
  O2    0.0888(88) 0. 0. 0.0202(39) 0.0044(33) 0.0218(43)
  O3    0.0318(40) 0. 0. 0.0256(40) 0.0039(39) 0.0410(59)
_refine_ls_R_factor_all            0.031