#------------------------------------------------------------------------------
#$Date: 2017-01-26 02:03:32 +0200 (Thu, 26 Jan 2017) $
#$Revision: 190915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544643.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_1544643
loop_
_publ_author_name
'Tateno, N.'
'Kyono, A.'
_publ_section_title
;
 Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at
 -10 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              157
_journal_page_last               168
_journal_volume                  109
_journal_year                    2014
_chemical_formula_sum            'C H12 Ca O9'
_chemical_name_common            'CaCO36H2O at -10 ?C'
_chemical_name_mineral           'ikaite at -10 ?C'
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.492(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.878(7)
_cell_length_b                   8.362(7)
_cell_length_c                   11.088(8)
_cell_volume                     771.1(10)
_diffrn_ambient_temperature      263.15
_cod_data_source_file            ikaite_-10C.cif
_cod_data_source_block           ikaite_-10C
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent.
;
_cod_database_code               1544643
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ca 1.0 0.500000 0.6473(3) 0.250000 Biso 1.400 Ca
C 1.0 0.500000 0.3066(12) 0.250000 Biso 1.600 C
O1 1.0 0.500000 0.1524(11) 0.250000 Biso 2.500 O
O2 1.0 0.5285(6) 0.3837(5) 0.1596(3) Biso 2.220 O
O3 1.0 0.6135(7) 0.7221(6) 0.0908(4) Biso 2.370 O
O4 1.0 0.7865(7) 0.5585(5) 0.3829(3) Biso 2.090 O
O5 1.0 0.6721(6) 0.8855(5) 0.3589(3) Biso 2.090 O
H1 1.0 0.540(3) 0.683(5) 0.0125(18) Biso 4.000000 H
H2 1.0 0.609(5) 0.835(2) 0.088(3) Biso 4.000000 H
H3 1.0 0.851(2) 0.597(6) 0.337(3) Biso 4.000000 H
H4 1.0 0.814(3) 0.617(6) 0.461(3) Biso 6.000000 H
H5 1.0 0.762(3) 0.882(4) 0.331(4) Biso 6.000000 H
H6 1.0 0.610(3) 0.976(2) 0.321(4) Biso 4.000000 H
