#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004262.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_9004262
_chemical_name 'Colemanite'
loop_
_publ_author_name
'Burns P C'
'Hawthorne F C'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 31
_journal_year 1993
_journal_page_first 297
_journal_page_last 304
_publ_section_title
;
 Hydrogen bonding in colemanite: An X-ray and structure-energy study
;
_chemical_formula_sum 'Ca.94 B3 O8 H5'
_cell_length_a 8.712
_cell_length_b 11.247
_cell_length_c 6.091
_cell_angle_alpha 90
_cell_angle_beta 110.12
_cell_angle_gamma 90
_cell_volume 560.398
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Ca   0.63480   0.21106   0.73664   0.94000   0.01020
B1   0.33430   0.21260   0.31360   1.00000   0.00750
B2   0.03970   0.17090   0.16220   1.00000   0.00660
B3   0.22070   0.05230   0.49620   1.00000   0.00690
O1  -0.01820   0.24675   0.31560   1.00000   0.00910
O2   0.18860   0.23140   0.13900   1.00000   0.00810
O-h3  -0.07980   0.16390  -0.07240   1.00000   0.01020
O4   0.34220   0.14800   0.50980   1.00000   0.01070
O5   0.08720   0.05558   0.27100   1.00000   0.00760
O-h6   0.29450  -0.06600   0.51440   1.00000   0.01300
O-h7   0.16680   0.07700   0.69720   1.00000   0.01080
OW8   0.61370   0.01870   0.90080   1.00000   0.01780
H1  -0.07500   0.08500  -0.13000   1.00000   0.02000
H2   0.33400  -0.10100   0.66900   1.00000   0.02000
H3   0.08000   0.02500   0.69900   1.00000   0.02000
H4   0.70100  -0.02500   0.01000   1.00000   0.02000
H5   0.51600  -0.01300   0.91900   1.00000   0.02000