#------------------------------------------------------------------------------
#$Date: 2015-10-10 02:30:49 +0200 (Sat, 10 Oct 2015) $
#$Revision: 164074 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/63/1536391.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_1536391
loop_
_publ_author_name
'Weil, M.'
_publ_section_title
;
 Preparation and crystal structure analyses of compounds in the systems Hg
 O/M X O4/H2 O (M = Co, Zn, Cd; X = S, Se)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              921
_journal_page_last               927
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'H2 Hg2 O11 Se2 Zn2'
_chemical_name_systematic        '(Zn (Se O4))2 (Hg O)2 (H2 O)'
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1967
_cell_length_b                   11.4481
_cell_length_c                   13.3628
_cell_volume                     947.963
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Weil_ZAACAB_2004_1279.cif
_cod_data_source_block           H2Hg2O11Se2Zn2
_cod_database_code               1536391
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y-1/2,z
x,-y-1/2,z-1/2
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
O5 O-2 0.1706 0.6015 0.25 1 0.0
O1 O-2 0.1024 0.8346 0.1418 1 0.0
H1 H+1 0.266 0.305 0.023 1 0.0
O7 O-2 0.191 0.25 0 1 0.0
O4 O-2 0.4855 0.3662 0.1014 1 0.0
Zn1 Zn+2 0.02209 0.16974 0.13117 1 0.0
O6 O-2 0.2208 0.2373 0.25 1 0.0
Hg2 Hg+2 0.52514 0.17085 0.25 1 0.0
Hg1 Hg+2 0.20708 0.42056 0.25 1 0.0
Se1 Se+6 0.72684 0.41199 0.07657 1 0.0
O2 O-2 0.2207 0.5961 0.0427 1 0.0
O3 O-2 0.2562 0.0466 0.1176 1 0.0
