data_global
_chemical_name_mineral '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)
;
_database_code_amcsd 0010853
_chemical_compound_source '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
_exptl_crystal_density_diffrn      1.834
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_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_U_iso_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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01480 0.01010 0.01270 0.00000 0.00510 0.00000
C 0.01090 0.01200 0.01710 0.00000 0.00310 0.00000
O1 0.02130 0.00960 0.03250 0.00000 0.00480 0.00000
O2 0.01970 0.01600 0.01620 -0.00110 0.00870 -0.00100
O3 0.02780 0.01960 0.01720 -0.00440 0.01020 -0.00100
O4 0.02020 0.01790 0.01720 -0.00090 0.00630 -0.00080
O5 0.01770 0.01400 0.02040 0.00010 0.00740 0.00100