#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/02/8000224.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_8000224
loop_
_publ_author_name
'Matsuno, T.'
'Ogura, H.'
'Takayanagi, H.'
'Furuhata, K.'
'Koishi, M.'
_publ_section_title
;
 The crystal structure of calcium sulfite tetrahydrate
;
_journal_name_full               'Chemistry Letters'
_journal_page_first              459
_journal_page_last               462
_journal_volume                  1983
_journal_year                    1983
_chemical_formula_sum            'Ca H8 O7 S'
_chemical_name_systematic        'Ca (S O3) (H2 O)4'
_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                 124.34
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   19.384
_cell_length_b                   11.192
_cell_length_c                   11.449
_cell_volume                     2050.895
_citation_journal_id_ASTM        CMLTAG
_cod_data_source_file            Matsuno_CMLTAG_1983_485.cif
_cod_data_source_block           H8Ca1O7S1
_cod_original_formula_sum        'H8 Ca1 O7 S1'
_cod_database_code               8000224
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
O1 O-2 -0.0081 0.1885 0.4112 1 0.0
O10 O-2 0.0745 0.4321 0.7336 1 0.0
O2 O-2 0.1152 0.189 0.4116 1 0.0
O6 O-2 0.3384 0.2376 0.0673 0.3333 0.0
O7 O-2 0.2501 0.3583 0.0681 0.3333 0.0
S1 S+4 0.0771 0.25 0.4813 1 0.0
O4 O-2 0.2002 0.2492 -0.1519 0.5 0.0
Ca2 Ca+2 0.1031 0.353 0.2502 1 0.0
S2 S+4 0.25 0.25 0 1 0.0
Ca1 Ca+2 0 0.044 0.25 1 0.0
O13 O-2 0.2674 0.0749 0.5529 1 0.0
O3 O-2 0.0533 0.3725 0.4101 1 0.0
O11 O-2 0.1056 0.4126 0.0534 1 0.0
O8 O-2 0.0694 0.0891 -0.054 1 0.0
O12 O-2 0.2042 0.2114 0.2653 1 0.0
O9 O-2 0.1138 0.0288 0.7346 1 0.0
O5 O-2 0.2334 0.1597 0.0688 0.3333 0.0
