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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/1/52/08/1520876.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_1520876
loop_
_publ_author_name
'Boldt, K.'
'Engelen, B.'
'Panthoefer, M.'
'Mueller, H.'
'Unterderweide, K.'
_publ_section_title
;
 Mg (H Se O3)2 . 3(H2 O) : crystal structure, rotational and orientational
 disorder of 'free' (H Se O3)(-) ions and low temperature phase transition
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              35
_journal_page_last               41
_journal_volume                  475
_journal_year                    1999
_chemical_formula_sum            'H8 Mg O9 Se2'
_chemical_name_systematic        'Mg (H Se O3)2 (H2 O)3'
_space_group_IT_number           190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   9.434
_cell_length_b                   9.434
_cell_length_c                   10.492
_cell_volume                     808.687
_citation_journal_id_ASTM        JMOSB4
_cod_data_source_file            Boldt_JMOSB4_1999_177.cif
_cod_data_source_block           H8Mg1O9Se2
_cod_original_cell_volume        808.6873
_cod_original_formula_sum        'H8 Mg1 O9 Se2'
_cod_database_code               1520876
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,-z+1/2
-y,x-y,z
x,y,-z+1/2
-x+y,-x,z
-y,x-y,-z+1/2
y,x,z+1/2
x-y,-y,-z
-x,-x+y,z+1/2
y,x,-z
x-y,-y,z+1/2
-x,-x+y,-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
Se2 Se+4 0.8393 0.6059 0.75 1 0.0
H2 H+1 0.462 0.175 0.152 1 0.0
O3 O-2 0.8561 0.5068 0.8743 1 0.0
H1 H+1 0.496 0.07 0.106 1 0.0
H3 H+1 0.046 0.836 0.75 1 0.0
O2 O-2 0.0434 0.7735 0.75 1 0.0
Mg1 Mg+2 0.6667 0.3333 0.9853 1 0.0
O1 O-2 0.1641 0.0136 0.0484 0.5 0.0
O4 O-2 0.4988 0.1463 0.1014 1 0.0
Se1 Se+4 0 0 0.0207 0.5 0.0
