data_[Hg8S2I4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.7732]
_cell_length_b [10.1810]
_cell_length_c [6.8664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Hg4SI2Br]
_chemical_formula_sum '[Hg8 S2 I4 Br2]'
_cell_volume [613.3080]
_cell_formula_units_Z [2]
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  4  0.1704  0.6490  0.0571  1
  Hg  Hg1  2  0.0000  0.1397  0.0776  1
  Hg  Hg2  2  0.0000  0.8947  0.6711  1
  S  S3  2  0.0000  0.9037  0.0309  1
  I  I4  4  0.2356  0.6882  0.5481  1
  Br  Br5  2  0.0000  0.1339  0.5100  1
]