#------------------------------------------------------------------------------
#$Date: 2017-01-26 01:59:56 +0200 (Thu, 26 Jan 2017) $
#$Revision: 190913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544641.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_1544641
loop_
_publ_author_name
'Tateno, N.'
'Kyono, A.'
_publ_section_title
;
 Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at
 -40 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 -40 ?C'
_chemical_name_mineral           'ikaite at -40 ?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                 110.432(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.819(2)
_cell_length_b                   8.308(3)
_cell_length_c                   11.0121(3)
_cell_volume                     756.1(3)
_diffrn_ambient_temperature      233.15
_cod_data_source_file            ikaite_-40C.cif
_cod_data_source_block           ikaite_-40C
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent.
;
_cod_database_code               1544641
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(6) 0.250000 Biso 1.183 Ca
C 1.0 0.500000 0.3055(2) 0.250000 Biso 1.320 C
O1 1.0 0.500000 0.1520(2) 0.250000 Biso 1.980 O
O2 1.0 0.52591(16) 0.38511(14) 0.15886(10) Biso 1.570 O
O3 1.0 0.61391(17) 0.72300(16) 0.09111(11) Biso 1.840 O
O4 1.0 0.78732(17) 0.55852(14) 0.38299(11) Biso 1.650 O
O5 1.0 0.67098(17) 0.88497(14) 0.35888(10) Biso 1.570 O
H1 1.0 0.579(2) 0.692(2) 0.0092(14) Biso 3.200000 H
H2 1.0 0.660(2) 0.816(2) 0.0886(13) Biso 3.700000 H
H3 1.0 0.8747(19) 0.584(2) 0.3604(13) Biso 4.700000 H
H4 1.0 0.8282(15) 0.566(2) 0.4711(14) Biso 3.300000 H
H5 1.0 0.780(2) 0.8958(17) 0.369(2) Biso 6.200000 H
H6 1.0 0.6355(15) 0.9860(19) 0.3496(18) Biso 3.400000 H
