#------------------------------------------------------------------------------
#$Date: 2017-01-26 02:04:09 +0200 (Thu, 26 Jan 2017) $
#$Revision: 190916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/51/1545152.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_1545152
loop_
_publ_author_name
'Tateno, N.'
'Kyono, A.'
_publ_section_title
;
 Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at
 -20 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 -20 C'
_chemical_name_mineral           'ikaite at -20 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                 110.423(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.826(2)
_cell_length_b                   8.313(3)
_cell_length_c                   11.023(3)
_cell_volume                     757.9(4)
_diffrn_ambient_temperature      253.15
_cod_data_source_file            ikaite_-20C.cif
_cod_data_source_block           ikaite_-20C
_cod_database_code               1545152
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 0.64711(7) 0.250000 Biso 1.244 Ca
C 1.0 0.500000 0.3058(3) 0.250000 Biso 1.330 C
O1 1.0 0.500000 0.1521(2) 0.250000 Biso 2.190 O
O2 1.0 0.52603(19) 0.38496(15) 0.15909(12) Biso 1.650 O
O3 1.0 0.6134(2) 0.72281(19) 0.09098(13) Biso 1.970 O
O4 1.0 0.7871(2) 0.55887(17) 0.38283(12) Biso 1.780 O
O5 1.0 0.6710(2) 0.88518(16) 0.35866(12) Biso 1.650 O
H1 1.0 0.577(2) 0.692(2) 0.0066(16) Biso 4.900000 H
H2 1.0 0.663(2) 0.816(2) 0.0898(14) Biso 3.600000 H
H3 1.0 0.874(2) 0.581(2) 0.3598(14) Biso 4.300000 H
H4 1.0 0.8285(17) 0.564(3) 0.4711(17) Biso 6.000000 H
H5 1.0 0.779(2) 0.8983(18) 0.367(2) Biso 5.700000 H
H6 1.0 0.6342(16) 0.986(2) 0.350(2) Biso 3.500000 H
