#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008306.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_9008306
_chemical_name 'Ikaite'
loop_
_publ_author_name
'Hesse K F'
'Kuppers H'
'Suess E'
_journal_name_full "Zeitschrift fur Kristallographie"
_journal_volume 163
_journal_year 1983
_journal_page_first 227
_journal_page_last 231
_publ_section_title
;
 Refinement of the structure of ikaite, CaCO3*6(H2O)
 Locality: Bransfield Strait, Antarctica
;
_chemical_formula_sum 'Ca C O9 H12'
_cell_length_a 8.792
_cell_length_b 8.310
_cell_length_c 11.021
_cell_angle_alpha 90
_cell_angle_beta 110.53
_cell_angle_gamma 90
_cell_volume 754.071
_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
Ca   0.50000   0.64720   0.25000 ?
C   0.50000   0.30550   0.25000 ?
O1   0.50000   0.15150   0.25000 ?
O2   0.52620   0.38520   0.15880 ?
O3   0.61460   0.72220   0.09130 ?
O4   0.78720   0.55810   0.38290 ?
O5   0.67070   0.88490   0.35890 ?
H1   0.57950   0.68970   0.01580   0.04040
H2   0.63740   0.80630   0.09050   0.05660
H3   0.85300   0.59590   0.35740   0.03920
H4   0.81050   0.58480   0.45800   0.03300
H5   0.76280   0.88380   0.35670   0.03040
H6   0.63240   0.96680   0.34220   0.04110