#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000600.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_9000600
_chemical_name 'Ulexite'
loop_
_publ_author_name
'Ghose S'
'Wan C'
'Clark J R'
_journal_name_full "American Mineralogist"
_journal_volume 63
_journal_year 1978
_journal_page_first 160
_journal_page_last 171
_publ_section_title
;
 Ulexite, NaCaB5O6(OH)6*5H2O: Structure refinement, polyanion
 configuration, hydrogen bonding, and fiber optics
;
_chemical_formula_sum 'Ca Na B5 O17 H16'
_cell_length_a 8.816
_cell_length_b 12.870
_cell_length_c 6.678
_cell_angle_alpha 90.36
_cell_angle_beta 109.05
_cell_angle_gamma 104.98
_cell_volume 688.445
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Ca   0.14220   0.02560   0.30420 ?
Na   0.47740   0.50150   0.24380 ?
B1   0.05060   0.20020   0.66850 ?
B2   0.34640   0.27000   0.89950 ?
B3  -0.18910   0.22400   0.78210 ?
B4   0.23440   0.07370   0.78340 ?
B5  -0.17370   0.26970   0.42760 ?
O1   0.19850   0.28900   0.79290 ?
O2   0.10240   0.10660   0.62080 ?
O3  -0.02890   0.24240   0.46640 ?
O4  -0.06500   0.16770   0.78400 ?
O5   0.37010   0.16920   0.91120 ?
O6  -0.25910   0.26020   0.56670 ?
O-h1   0.29920   0.00850   0.66830 ?
O-h2  -0.11320   0.32280   0.93690 ?
O-h3   0.15800   0.00680   0.92650 ?
O-h4  -0.31830   0.14690   0.83610 ?
O-h5   0.47760   0.35970   0.00250 ?
O-h6  -0.23830   0.31300   0.24050 ?
OW1   0.14620   0.21060   0.22400 ?
OW2   0.42930   0.10210   0.33020 ?
OW3   0.47070   0.35860   0.48700 ?
OW4   0.19250   0.47940   0.18500 ?
OW5   0.22520   0.47650   0.61070 ?
H1   0.39700   0.02200   0.69800   0.02500
H2  -0.13400   0.37300   0.87800   0.03000
H3   0.19300  -0.04500   0.97500   0.02900
H4  -0.37900   0.16900   0.87200   0.03000
H5   0.55500   0.34200   0.07800   0.04000
H6  -0.18900   0.31300   0.14700   0.04000
H7   0.08600   0.23000   0.28500   0.02400
H8   0.09200   0.21800   0.08800   0.09000
H9   0.43900   0.12700   0.22900   0.07000
H10   0.51300   0.13400   0.41800   0.04000
H11   0.39200   0.31600   0.42100   0.04000
H12   0.55500   0.33500   0.51300   0.04000
H13   0.12000   0.43100   0.11300   0.06000
H14   0.19200   0.47300   0.29400   0.03000
H15   0.20200   0.42200   0.66400   0.05000
H16   0.19100   0.52100   0.66200   0.05000