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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/12/7221251.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_7221251
loop_
_publ_author_name
'Thiele, G.'
'Hilfrich, P.'
_publ_section_title
;
 Ueber die Tricyanomercurate K Hg (N C O)3 und Rb Hg (N C O)3. Synthesen,
 Kristallstrukturen und Schwingungsspektren
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (2,1947-32,1977)
;
_journal_page_first              1239
_journal_page_last               1243
_journal_volume                  32
_journal_year                    1977
_chemical_formula_sum            'C3 Hg K N3 O3'
_chemical_name_systematic        'K (Hg (N C O)3)'
_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                   10.152
_cell_length_b                   3.993
_cell_length_c                   17.729
_cell_volume                     718.679
_citation_journal_id_ASTM        ZENBAX
_cod_data_source_file            Thiele_ZENBAX_1977_180.cif
_cod_data_source_block           C3Hg1K1N3O3
_cod_original_cell_volume        718.6794
_cod_original_formula_sum        'C3 Hg1 K1 N3 O3'
_cod_database_code               7221251
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
K1 K+1 0.5805 0.25 0.8365 1 0.0
N2 N-3 0.2096 0.25 0.512 1 0.0
O1 O-2 0.0494 0.25 0.2518 1 0.0
C2 C+4 0.1223 0.25 0.4643 1 0.0
N1 N-3 0.2024 0.25 0.1524 1 0.0
N3 N-3 0.5662 0.25 0.5681 1 0.0
O2 O-2 0.0316 0.25 0.4215 1 0.0
Hg1 Hg+2 0.153 0.25 0.0347 1 0.0
O3 O-2 0.6754 0.25 0.6833 1 0.0
C3 C+4 0.6211 0.25 0.625 1 0.0
C1 C+4 0.1269 0.25 0.2011 1 0.0
