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#$Date: 2016-01-26 13:10:43 +0200 (Tue, 26 Jan 2016) $
#$Revision: 175085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010013.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_1010013
loop_
_publ_author_name
'Harmsen, E. J.'
_publ_section_title
;
 The crystal structure of NH~4~HgCl~3~
;
_journal_coden_ASTM              ZEKGAX
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie - Crystalline Materials
;
_journal_page_first              208
_journal_page_last               211
_journal_paper_doi               10.1524/zkri.1939.100.1.208
_journal_volume                  100
_journal_year                    1939
_chemical_formula_structural     'N H4 Hg Cl3'
_chemical_formula_sum            'Cl3 H4 Hg N'
_chemical_name_systematic        'Ammonium mercury trichloride'
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      81
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.19(2)
_cell_length_b                   4.19(2)
_cell_length_c                   7.94(3)
_cell_volume                     139.4
_database_code_amcsd             0016946
_exptl_crystal_density_diffrn    3.823
_exptl_crystal_density_meas      3.96
_cod_chemical_formula_sum_orig   'H4 Cl3 Hg N'
_cod_database_code               1010013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y,-x,-z
-y,x,-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+ 1 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 1 c 0.5 0.5 0. 1. 0 d
Cl2 Cl1- 2 e 0. 0. 0.2944 1. 0 d
N1 N3- 1 d 0.5 0.5 0.5 1. 4 d
H1 H1+ 4 h -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Cl1- -1.000
N3- -3.000
H1+ 1.000