#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/70/2107080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107080
loop_
_publ_author_name
'Morosin, B.'
'Bergman, J.G.'
'Crane, G.R.'
_publ_section_title
;
 Crystal structure, linear and nonlinear optical properties of Ca (I O3)2
 (H2 O)6
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1067
_journal_page_last               1072
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'Ca H12 I2 O12'
_chemical_name_systematic        'Ca (I O3)2 (H2 O)6'
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.829
_cell_length_b                   22.98
_cell_length_c                   6.383
_cell_volume                     2175.138
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Morosin_ACBCAR_1973_756.cif
_cod_data_source_block           H12Ca1I2O12
_cod_original_formula_sum        'H12 Ca1 I2 O12'
_cod_database_code               2107080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x+1/4,y+1/4,z+1/4
x+3/4,-y+3/4,z+1/4
x,y+1/2,z+1/2
-x,-y+1/2,z+1/2
-x+1/4,y+3/4,z+3/4
x+3/4,-y+5/4,z+3/4
x+1/2,y,z+1/2
-x+1/2,-y,z+1/2
-x+3/4,y+1/4,z+3/4
x+5/4,-y+3/4,z+3/4
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z
-x+3/4,y+3/4,z+1/4
x+5/4,-y+5/4,z+1/4
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
O6 O-2 0.154 0.228 0.374 1 0.0
O4 O-2 0.165 0.007 0.22 1 0.0
O1 O-2 0.171 0.074 0.871 1 0.0
O2 O-2 0.223 0.184 0.761 1 0.0
I1 I+5 0.0145 0.13939 0 1 0.0
Ca1 Ca+2 0 0 0.312 1 0.0
O3 O-2 0.234 0.095 0.48 1 0.0
O5 O-2 0.052 0.098 0.406 1 0.0
