#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000342.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_1000342
_chemical_name_systematic
;
Barium niobium fluoride hydroxide (1/1/5.5/1.5)
;
_chemical_formula_structural       'Ba Nb (F5.5 (O H)1.5)'
_chemical_formula_sum            'Ba F5.5 H1.5 Nb O1.5'
_[local]_cod_chemical_formula_sum_orig 'H1.5 Ba F5.5 Nb O1.5'
_publ_section_title
;
BaNbF~7-x~(OH)~x~: preparation and crystal structure
;
loop_
_publ_author_name
  'Crosnier-Lopez, M P'
  'Duroy, H'
  'Fourquet, J L'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                549
_journal_page_last                 556
_cell_length_a                     9.9259(5)
_cell_length_b                     9.9259(5)
_cell_length_c                     9.9259(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       977.9
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P a -3'
_symmetry_Int_Tables_number        205
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '-y,-z,-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '-z,-x,-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  Ba2+   2.000
  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
  Nb1   Nb5+   8 c 0.2234(1) 0.2234(1) 0.2234(1) 1.  0 d
  Ba1   Ba2+   4 b 0.5 0.5 0.5 1.  0 d
  Ba2   Ba2+   4 a 0. 0. 0. 1.  0 d
  F1    F1-   24 d 0.2570(3) 0.4443(3) 0.6162(3) 0.7857  0 d
  O1    O2-   24 d 0.2570(3) 0.4443(3) 0.6162(3) 0.2143  1 d
  F2    F1-   24 d 0.3627(3) 0.2220(4) 0.6028(3) 0.7857  0 d
  O2    O2-   24 d 0.3627(3) 0.2220(4) 0.6028(3) 0.2143  1 d
  F3    F1-    8 c 0.3351(4) 0.3351(4) 0.3351(4) 0.7857  0 d
  O3    O2-    8 c 0.3351(4) 0.3351(4) 0.3351(4) 0.2143  1 d
  H1    H1+   24 d -1. -1. -1. 0.5  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
  Nb1   0.0091(1) 0.0004(1) 0.0004(1) 0.0091(1) 0.0004(1) 0.0091(1)
  Ba1   0.0134(2) 0.0012(2) 0.0012(2) 0.0134(2) 0.0012(2) 0.0134(2)
  Ba2   0.0108(2) 0.0001(2) 0.0001(2) 0.0108(2) 0.0001(2) 0.0108(2)
  F1    0.0170(16) -0.0017(14) 0.0026(13) 0.0148(15) 0.0034(11) 0.0144(13)
  O1    0.0170(16) -0.0017(14) 0.0026(13) 0.0148(15) 0.0034(11) 0.0144(13)
  F2    0.0142(14) 0.0071(15) -0.0014(12) 0.0261(18) -0.0032(16) 0.0158(15)
  O2    0.0142(14) 0.0071(15) -0.0014(12) 0.0261(18) -0.0032(16) 0.0158(15)
  F3    0.0220(13) -0.0021(15) -0.0021(15) 0.0220(13) -0.0021(15) 0.0220(13)
  O3    0.0220(13) -0.0021(15) -0.0021(15) 0.0220(13) -0.0021(15) 0.0220(13)
_refine_ls_R_factor_all            0.02
_cod_database_code 1000342