#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004342.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_9004342
_chemical_name 'Kaliborite'
loop_
_publ_author_name
'Burns P C'
'Hawthorne F C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 32
_journal_year 1994
_journal_page_first 885
_journal_page_last 894
_publ_section_title
;
 Kaliborite: An example of a crystallographically symmetrical
 hydrogen bond
;
_chemical_formula_sum 'K Mg2 B12 H19 O30'
_cell_length_a 18.572
_cell_length_b 8.466
_cell_length_c 14.689
_cell_angle_alpha 90
_cell_angle_beta 100.02
_cell_angle_gamma 90
_cell_volume 2274.332
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
K   0.00000   0.11870   0.25000 ?
Mg   0.13784   0.42340   0.16721 ?
B1   0.50050   0.14730   0.10770 ?
B2   0.06910   0.83780   0.02550 ?
B3   0.11090   0.79550   0.19640 ?
B4   0.26280   0.20250   0.25460 ?
B5   0.30470   0.45910   0.19280 ?
B6   0.23990   0.49740   0.02360 ?
H1   0.00000   0.25700   0.75000   0.05640
H2   0.40800   0.23500   0.13000   0.05640
H3   0.38300   0.54600   0.06700   0.05640
H4   0.00300   0.42200   0.06800   0.05640
H5   0.20700   0.93900   0.07600   0.05640
H6   0.14600   0.43900  -0.02000   0.05640
H7   0.12000   0.10100   0.12300   0.05640
H8   0.07700   0.19600   0.05700   0.05640
H9   0.40400   0.96400   0.17200   0.05640
H10   0.34100   0.85100   0.17300   0.05640
O1   0.01340   0.73100   0.02410 ?
O-h2   0.03610   0.73400   0.18890 ?
O3   0.11710   0.87220   0.10540 ?
O4   0.37643   0.39940   0.22680 ?
O5   0.16580   0.66120   0.20860 ?
O6   0.29460   0.60960   0.23800 ?
O7   0.24660   0.34610   0.21040 ?
O8   0.29910   0.48630   0.09140 ?
O-h9   0.42140   0.13520   0.10730 ?
O-h10   0.42780   0.59200   0.05680 ?
O-h11   0.03210   0.48880   0.11260 ?
O-h12   0.25570   0.95800   0.06470 ?
O-h13   0.17100   0.46360   0.04110 ?
OW14   0.09880   0.20480   0.12040 ?
OW15   0.38920   0.87570   0.20460 ?