#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/12/4031246.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_4031246
loop_
_publ_author_name
'Power, L.F.'
'King, J.A.'
'Moore, F.H.'
_publ_section_title
;
 Refinement of the crystal and molecular structure of
 potassiumnitritomercurate(II) nitrate by neutron diffraction
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              93
_journal_page_last               96
_journal_volume                  1976
_journal_year                    1976
_chemical_formula_sum            'Hg K3 N5 O11'
_chemical_name_systematic        'K3 Hg (N O2)4 N O3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.29
_cell_length_b                   10.644
_cell_length_c                   9.377
_cell_volume                     1226.650
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Power_JCDTBI_1976_657.cif
_cod_data_source_block           Hg1K3N5O11
_cod_original_cell_volume        1226.65
_cod_original_formula_sum        'Hg1 K3 N5 O11'
_cod_database_code               4031246
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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
Hg1 Hg+2 0.08864 0.25 0.18818 1 0.0
O3 O-2 0.27716 0.15226 0.16651 1 0.0
O6 O-2 0.22128 0.14921 0.67886 1 0.0
O7 O-2 0.29761 0.25 0.84903 1 0.0
K2 K+1 0.29992 0.00642 0.43734 1 0.0
N2 N+3 0.33102 0.25 0.15836 1 0.0
O4 O-2 -0.08229 0.25 0.03104 1 0.0
O2 O-2 0.07835 0.0927 0.37312 1 0.0
N1 N+3 0.0375 0.00473 0.3033 1 0.0
N3 N+3 -0.03019 0.25 -0.08115 1 0.0
K1 K+1 0.01275 0.25 0.59945 1 0.0
O1 O-2 0.02218 0.02882 0.17639 1 0.0
N4 N+5 0.24822 0.25 0.73404 1 0.0
O5 O-2 0.07087 0.25 -0.0661 1 0.0
