#------------------------------------------------------------------------------
#$Date: 2015-10-10 03:37:58 +0300 (Sat, 10 Oct 2015) $
#$Revision: 164103 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/40/8104095.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_8104095
loop_
_publ_author_name
'Weil, M.'
_publ_section_title
;
 The crystal structures of Hg7 Se3 O13 H2 and Hg8 Se4 O17 H2 - two
 mixed-valent mercury oxoselenium coumpound with a multifarious crystal
 chemistry
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              621
_journal_page_last               629
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'H2 Hg7 O13 Se3'
_chemical_name_systematic        'Hg6 (Hg O2) (Se O3)2 (Se O4) (H2 O)'
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.9239
_cell_length_b                   5.9239
_cell_length_c                   37.096
_cell_volume                     1127.387
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Weil_ZEKRDZ_2004_1580.cif
_cod_data_source_block           H2Hg7O13Se3
_cod_database_code               8104095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
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 0.031 0.496 0.15 1 0.0
Hg4 Hg+2 0 0 0.14916 1 0.0
O5 O-2 0 0 0.2036 1 0.0
O3 O-2 0.297 0.148 0.0207 1 0.0
O6 O-2 0.3333 0.6667 0.2095 1 0.0
O7 O-2 0.6667 0.3333 0.0869 1 0.0
Se3 Se+6 0.3333 0.6667 0.16522 1 0.0
Hg5 Hg+2 0.3333 0.6667 0.31489 1 0.0
Se1 Se+4 0 0 -3e-05 1 0.0
O4 O-2 0 0 0.0945 1 0.0
Se2 Se+4 0 0 0.30117 1 0.0
Hg3 Hg+1 0.545 0.101 0.2299 0.066 0.0
Hg2 Hg+1 0.3837 0.1843 0.22504 0.601 0.0
O2 O-2 0.149 0.292 0.2799 1 0.0
Hg1 Hg+1 0.07549 0.39773 0.07446 1 0.0
