#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004127.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_1004127
_chemical_name_systematic
;
Tetraaqualithium tetrahydroxoborate dihydrate
;
_chemical_formula_structural       '(Li (H2 O)4) (B (O H)4) (H2 O)2'
_chemical_formula_sum              'H16 B Li O10'
_publ_section_title
;
Crystal structure and dehydration process of Li (H2 O)4 B (O H)4 . 2(H2
O)
;
loop_
_publ_author_name
  'Touboul, M'
  'Betourne, E'
  'Nowogrocki, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    115
_journal_year                      1995
_journal_page_first                549
_journal_page_last                 553
_cell_length_a                     6.5534(5)
_cell_length_b                     6.5534(5)
_cell_length_c                     6.1740(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       229.6
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 3'
_symmetry_Int_Tables_number        143
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  O2-   -2.000
  B3+    3.000
  Li1+   1.000
  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
  O1    O2-    1 a 0. 0. 0.25 1.  2 d
  O2    O2-    1 a 0. 0. 0.7060(5) 1.  2 d
  O3    O2-    1 c 0.6667 0.3333 0.4750(4) 1.  1 d
  O4    O2-    3 d 0.8915(2) 0.5275(2) 0.7949(4) 1.  1 d
  O5    O2-    1 b 0.3333 0.6667 0.6068(5) 1.  2 d
  O6    O2-    3 d 0.0261(2) 0.4320(2) 0.1883(4) 1.  2 d
  B1    B3+    1 c 0.6667 0.3333 0.7135(5) 1.  0 d
  Li1   Li1+   1 b 0.3333 0.6667 0.2895(8) 1.  0 d
  H1    H1+    1 a 0. 0. 0.576(9) 1.  0 d
  H2    H1+    3 d 0.110(17) 0.092(18) 0.747(13) 0.333  0 d
  H3    H1+    3 d 0.013(7) 0.122(7) 0.211(7) 0.667  0 d
  H4    H1+    3 d 0.568(14) 0.197(13) 0.440(11) 0.333  0 d
  H5    H1+    3 d 0.746(9) 0.107(5) 0.779(4) 1.  0 d
  H6    H1+    3 d 0.394(7) 0.589(7) 0.667(6) 0.667  0 d
  H7    H1+    3 d 0.929(5) 0.419(5) 0.286(5) 1.  0 d
  H8    H1+    3 d 0.458(5) 0.017(5) 0.081(5) 1.  0 d
_refine_ls_R_factor_all            0.026