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#$Date: 2014-10-25 19:56:42 +0100 (Sat, 25 Oct 2014) $
#$Revision: 125874 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9007716
loop_
_publ_author_name
'Agron, P. A.'
'Busing, W. R.'
_publ_section_title
;
 Calcium and strontium dichloride hexahydrates by neutron diffraction
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              141
_journal_page_last               143
_journal_volume                  42
_journal_year                    1986
_chemical_formula_structural     SrCl2*6H2O
_chemical_formula_sum            'Cl2 H12 O6 Sr'
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.9596
_cell_length_b                   7.9596
_cell_length_c                   4.1243
_cell_volume                     226.289
_exptl_crystal_density_diffrn    1.956
_[local]_cod_chemical_formula_sum_orig 'Sr Cl2 O6 H12'
_cod_database_code               9007716
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
-y,x-y,z
-x,-x+y,-z
-x+y,-x,z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sr 0.00000 0.00000 0.00000 0.01697
Cl 0.33330 0.66670 0.41900 0.03090
O1 0.32290 0.00000 0.00000 0.03255
O2 -0.22190 0.00000 0.50000 0.02457
H1 0.44190 0.09640 -0.08990 0.05712
H2 -0.24150 0.11030 0.48870 0.04433
_journal_paper_doi 10.1107/S0108270186097007