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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/23/9012370.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_9012370
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_formula_structural     Hg3AsO4Br
_chemical_formula_sum            'As Br Hg3 O4'
_chemical_name_mineral           Hg3AsO4Br
_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                   8.4611
_cell_length_b                   8.4611
_cell_length_c                   8.4611
_cell_volume                     605.732
_exptl_crystal_density_diffrn    8.998
_[local]_cod_chemical_formula_sum_orig 'Hg3 As O4 Br'
_cod_database_code               9012370
_amcsd_database_code             AMCSD#0013045
loop_
_symmetry_equiv_pos_as_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 0.02290 0.01840 0.05300 0.00440 -0.00380 0.01170
As 0.00950 0.00950 0.00950 0.00140 0.00140 0.00140
Br 0.01720 0.01720 0.01720 0.00240 0.00240 0.00240
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg 0.39726 0.64017 0.44234 0.03140
As 0.98510 0.98510 0.98510 0.00950
O1 0.87340 0.87340 0.87340 0.01200
O2 0.10600 0.10370 0.87930 0.01900
Br 0.24190 0.24190 0.24190 0.01720