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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/14/1531434.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_1531434
loop_
_publ_author_name
'Flemstroem, A.'
'Hirsch, T.K.'
'Sehlstedt, L.'
'Lidin, S.'
'Ojamaee, L.'
_publ_section_title
;
 Effects from hydrogen bonds on water structure in (H3 O)2 (Mo6 Cl8 X6) *
 y(H2 O) : X = Cl(y=7), Br(y=6) or I(y=6)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1017
_journal_page_last               1022
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'Cl8 H18 I6 Mo6 O8'
_chemical_name_systematic        '(H3 O)2 (Cl8 (Mo I)6) (H2 O)6'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.2
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.0083
_cell_length_b                   9.7612
_cell_length_c                   9.8139
_cell_volume                     1697.849
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Flemstroem_SSSCFJ_2002_878.cif
_cod_data_source_block           H18Cl8I6Mo6O8
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'H18 Cl8 I6 Mo6 O8'
_cod_database_code               1531434
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
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
H4 H+1 0.805 0.203 0.454 1 0.0
H5 H+1 0.756 0.769 0.442 1 0.0
Cl1 Cl-1 0.0996 0.5782 0.794 1 0.0
O1 O-2 0.7961 0.73 0.3251 1 0.0
H1 H+1 0.858 0.73 0.349 1 0.0
H7 H+1 0.282 0.535 0.821 1 0.0
Mo1 Mo+2 0.00136 0.66994 0.9161 1 0.0
H2 H+1 0.207 0.183 0.745 1 0.0
I3 I-1 0.26242 0.48014 0.07757 1 0.0
Mo3 Mo+2 0.10424 0.49658 0.03359 1 0.0
Cl4 Cl-1 -0.0958 0.7426 0.049 1 0.0
I1 I-1 5e-05 -0.07452 0.78807 1 0.0
O4 O-2 0.6477 0.5618 0.5586 1 0.0
H8 H+1 0.114 0.92 0.643 1 0.0
H3 H+1 0.746 0.344 0.393 1 0.0
I2 I-1 0.00365 0.29088 0.57708 1 0.0
Cl2 Cl-1 0.1009 0.7368 0.1128 1 0.0
O2 O-2 0.7257 0.7764 0.5196 1 0.0
Cl3 Cl-1 -0.0983 0.5819 0.7297 1 0.0
H6 H+1 0.357 0.578 0.766 1 0.0
H9 H+1 0.108 0.952 0.48 1 0.0
Mo2 Mo+2 -0.00081 0.41543 0.83102 1 0.0
O3 O-2 0.7955 -0.0811 0.726 1 0.0
