#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100358.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_8100358
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
Refinement of the crystal structure of trimercury(II) orthoborate, 
Hg₃(BO3)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              155
_journal_page_last               156
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         '(Hg 2+)3, (B O3 3-)2'
_chemical_formula_structural     'Hg3 (B O3)2'
_chemical_formula_sum            'B2 Hg3 O6'
_chemical_formula_weight         719.39
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.8936(9)
_cell_length_b                   8.8936(9)
_cell_length_c                   13.052(3)
_cell_measurement_temperature    293(2)
_cell_volume                     894.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    8.017
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               8100358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.35247(5) 0.0000 0.2500 0.01360(18) Uani 1 18 e d S . .
B B 0.0000 0.0000 0.3873(6) 0.0098(15) Uani 1 12 c d S . .
O O 0.1776(5) 0.0738(5) 0.1111(3) 0.0160(7) Uani 1 36 f d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg O 2.033(4) 25 y
Hg O 2.033(4) 35_545 y
Hg O 2.675(4) . y
Hg O 2.675(4) 5 y
Hg B 2.9086(11) 28 y
Hg B 2.9086(11) 31_545 y
Hg O 3.027(4) 26 y
Hg O 3.027(4) 36_545 y
Hg O 3.044(4) 9 y
Hg O 3.044(4) 16_544 y
B O 1.375(4) 6 y
B O 1.375(4) 5 y
B O 1.375(4) 4 y
