#------------------------------------------------------------------------------
#$Date: 2017-01-26 01:57:41 +0200 (Thu, 26 Jan 2017) $
#$Revision: 190912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544640.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_1544640
loop_
_publ_author_name
'Tateno, N.'
'Kyono, A.'
_publ_section_title
;
 Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at
 -50 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 -50 ?C'
_chemical_name_mineral           'ikaite at -50 ?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                 110.418(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8134(16)
_cell_length_b                   8.3108(19)
_cell_length_c                   11.0183(18)
_cell_volume                     756.3(3)
_diffrn_ambient_temperature      223.15
_cod_data_source_file            ikaite_-50C.cif
_cod_data_source_block           ikaite_-50C
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make clear measured
 temperature.
;
_cod_database_code               1544640
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 0.64717(5) 0.250000 Biso 1.231532 Ca
C 1.0 0.500000 0.3052(2) 0.250000 Biso 1.271440 C
O1 1.0 0.500000 0.1516(2) 0.250000 Biso 2.012836 O
O2 1.0 0.52588(13) 0.38506(12) 0.15883(8) Biso 1.497096 O
O3 1.0 0.61438(13) 0.72313(16) 0.09099(8) Biso 1.879664 O
O4 1.0 0.78718(14) 0.55797(14) 0.38266(8) Biso 1.673877 O
O5 1.0 0.67066(14) 0.88524(13) 0.35951(9) Biso 1.601430 O
H1 1.0 0.551(2) 0.685(2) 0.0150(14) Biso 5.200000 H
H2 1.0 0.605(2) 0.830(2) 0.0845(17) Biso 6.700000 H
H3 1.0 0.8540(17) 0.615(2) 0.3527(14) Biso 4.300000 H
H4 1.0 0.8076(16) 0.595(2) 0.4651(15) Biso 4.500000 H
H5 1.0 0.764(2) 0.8788(2) 0.3407(2) Biso 5.900000 H
H6 1.0 0.6230(17) 0.9717(18) 0.3226(16) Biso 3.700000 H
