#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/37/4343764.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_4343764
loop_
_publ_author_name
'Dickens, B.'
'Brown, W.E.'
_publ_section_title
;
 The crystal structure of calcium carbonate hexahydrate at ca.-120 degrees
 C
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              480
_journal_page_last               486
_journal_volume                  9
_journal_year                    1970
_chemical_formula_sum            'C H12 Ca O9'
_chemical_name_systematic        'Ca (C O3) (H2 O)6'
_space_group_IT_number           15
_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                 110.2
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.87
_cell_length_b                   8.23
_cell_length_c                   11.02
_cell_volume                     754.981
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Dickens_INOCAJ_1970_1817.cif
_cod_data_source_block           C1H12Ca1O9
_cod_original_cell_volume        754.9811
_cod_original_formula_sum        'C1 H12 Ca1 O9'
_cod_database_code               4343764
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.7883 0.5576 0.3825 1 0.0
H1 H+1 0.568 0.696 0.002 1 0.0
H4 H+1 0.822 0.588 0.472 1 0.0
C1 C+4 0.5 0.3067 0.25 1 0.0
H2 H+1 0.644 0.835 0.092 1 0.0
H3 H+1 0.872 0.598 0.354 1 0.0
O5 O-2 0.6703 0.8842 0.3593 1 0.0
H5 H+1 0.774 0.891 0.35 1 0.0
H6 H+1 0.616 0.981 0.319 1 0.0
Ca1 Ca+2 0.5 0.6472 0.25 1 0.0
O2 O-2 0.5263 0.3849 0.1582 1 0.0
O1 O-2 0.5 0.1508 0.25 1 0.0
O3 O-2 0.6163 0.7229 0.0916 1 0.0
