#------------------------------------------------------------------------------
#$Date: 2016-09-13 14:04:05 +0200 (mar 13 de sep de 2016) $
#$Revision: 186542 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/13/1011331.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_1011331
loop_
_publ_author_name
'MacGillavry, C H'
'de Wilde, J H'
'Bijvoet, J M'
_publ_section_title              'The crystal structure of K2 Hg Cl4 * H2 O'
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              212
_journal_page_last               220
_journal_volume                  100
_journal_year                    1938
_chemical_formula_structural     'K2 (Hg Cl4) (H2 O)'
_chemical_formula_sum            'Cl4 H2 Hg K2 O'
_chemical_name_systematic        'Dipotassium tetrachloromercurate hydrate'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.27
_cell_length_b                   11.63
_cell_length_c                   8.89
_cell_volume                     855.0
_cod_original_formula_sum        'H2 Cl4 Hg K2 O'
_cod_database_code               1011331
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 4 e 0. 0. 0.228 1. 0 d
Cl1 Cl1- 4 g 0.211 0.072 0. 1. 0 d
Cl2 Cl1- 4 h 0.228 0.067 0.5 1. 0 d
Cl3 Cl1- 8 i -0.117 0.189 0.256 1. 0 d
K1 K1+ 4 g 0.072 0.342 0. 1. 0 d
K2 K1+ 4 h 0.106 0.308 0.5 1. 0 d
O1 O2- 4 f 0. 0.5 0.25 1. 0 d
H1 H1+ 8 i 0.09 0.525 0.289 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cl1- -1.000
K1+ 1.000
O2- -2.000
H1+ 1.000
