#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000139.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_1000139
_chemical_name_systematic          'Barium gallium pentafluoride dihydrate'
_chemical_formula_structural       'Ba Ga F5 (H2 O)2'
_chemical_formula_sum              'H4 Ba F5 Ga O2'
_publ_section_title
;
Structure of Ba Ga F5 . 2(H2 O) from conventional and synchrotron
powder diffraction data
;
loop_
_publ_author_name
  'Jouanneaux, A'
  'Le Bail, A'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    34
_journal_year                      1997
_journal_page_first                925
_journal_page_last                 936
_cell_length_a                     10.0626(6)
_cell_length_b                     5.8070(1)
_cell_length_c                     4.9788(3)
_cell_angle_alpha                  90
_cell_angle_beta                   103.359(7)
_cell_angle_gamma                  90
_cell_volume                       283.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ga3+   3.000
  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 e 0.3741(1) 0.25 0.6792(3) 1.  0 d
  Ga1   Ga3+   2 e 0.7350(2) 0.25 0.7702(4) 1.  0 d
  F1    F1-    4 f 0.6241(5) 0.0304(11) 0.8881(13) 1.  0 d
  F2    F1-    4 f 0.8254(5) 0.0264(12) 0.6418(13) 1.  0 d
  F3    F1-    2 e 0.5997(7) 0.25 0.4540(18) 1.  0 d
  O1    O2-    2 e 0.1184(9) 0.25 0.8403(20) 1.  2 d
  O2    O2-    2 e 0.8780(8) 0.25 0.1188(19) 1.  2 d
  H1    H1+    4 f -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.04