#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/23/9012369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012369
loop_
_publ_author_name
'Weil, M.'
_publ_section_title
;
 Preparation and crystal structures of (Hg3)(PO4)Cl, (Hg3)(AsO4)Cl and
 (Hg3)(AsO4)Br - mercury compounds with the triangular Hg4+3 cluster
;
_journal_name_full               'Zeitschrift fur Naturforschung B'
_journal_page_first              753
_journal_page_last               758
_journal_volume                  56
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Cl Hg3 O4'
_chemical_name_mineral           Kuznetsovite
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.3983
_cell_length_b                   8.3983
_cell_length_c                   8.3983
_cell_formula_units_Z            4
_cell_volume                     592.344
_database_code_amcsd             0015847
_exptl_crystal_density_diffrn    8.703
_cod_original_formula_sum        'Hg3 As O4 Cl'
_cod_database_code               9012369
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg 0.02420 0.01740 0.06700 0.00440 -0.00570 0.01370
As 0.00890 0.00890 0.00890 0.00140 0.00140 0.00140
O1 0.01500 0.01500 0.01500 -0.00300 -0.00300 -0.00300
O2 0.02200 0.01200 0.01200 0.00100 0.00200 -0.00500
Cl 0.01900 0.01900 0.01900 0.00190 0.00190 0.00190
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg 0.39762 0.64198 0.44560 0.03620
As 0.98440 0.98440 0.98440 0.00890
O1 0.87090 0.87090 0.87090 0.01500
O2 0.10910 0.10310 0.87690 0.01500
Cl 0.23890 0.23890 0.23890 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015847
