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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/63/1536383.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_1536383
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            'Cd H2 Hg O6 Se'
_chemical_name_systematic        '(Cd (Se O4)) (Hg (O H)2)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.45
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.54
_cell_length_b                   9.012
_cell_length_c                   6.133
_cell_volume                     572.890
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Weil_ZAACAB_2004_1276.cif
_cod_data_source_block           H2Cd1Hg1O6Se1
_cod_original_cell_volume        572.8896
_cod_original_formula_sum        'H2 Cd1 Hg1 O6 Se1'
_cod_database_code               1536383
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-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
O2 O-2 0.658 0.5 0.753 1 0.0
O3 O-2 0.8628 0.5 0.5441 1 0.0
Cd1 Cd+2 0.5 0.20598 0.5 1 0.0
Se1 Se+6 0.70403 0.5 0.5096 1 0.0
Hg1 Hg+2 0.25 0.25 0 1 0.0
O1 O-2 0.4175 0.1528 0.1429 1 0.0
O4 O-2 0.6491 0.6477 0.3702 1 0.0
