data_[Hg8Se4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3137]
_cell_length_b [7.7518]
_cell_length_c [9.1321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg2SeBr2]
_chemical_formula_sum '[Hg8 Se4 Br8]'
_cell_volume [708.3221]
_cell_formula_units_Z [4]
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  0.1750  0.1169  0.5943  1
  Hg  Hg1  4  0.4963  0.1269  0.2997  1
  Se  Se2  4  0.3693  0.0903  0.8252  1
  Br  Br3  4  0.0119  0.7233  0.1172  1
  Br  Br4  4  0.3169  0.6127  0.9015  1
]