data_[Hg6I1Br2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5364]
_cell_length_b [8.3338]
_cell_length_c [8.4759]
_cell_angle_alpha [103.1320]
_cell_angle_beta [112.4481]
_cell_angle_gamma [110.9312]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg6I(BrO)2]
_chemical_formula_sum '[Hg6 I1 Br2 O2]'
_cell_volume [416.7799]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Hg  Hg0  2  0.0108  0.8271  0.3407  1
  Hg  Hg1  2  0.3041  0.9467  0.8595  1
  Hg  Hg2  2  0.3157  0.3484  0.4468  1
  I  I3  1  0.5000  0.0000  0.5000  1
  Br  Br4  2  0.2047  0.5380  0.8346  1
  O  O5  2  0.0069  0.1029  0.3600  1
]