data_[Hg4Te2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2356]
_cell_length_b [8.6652]
_cell_length_c [6.8632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg2TeBr8]
_chemical_formula_sum '[Hg4 Te2 Br16]'
_cell_volume [905.7471]
_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  0.1863  0.0000  0.6366  1.0
  Te  Te1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.0712  0.2218  0.7602  1.0
  Br  Br3  4  0.1505  0.5000  0.3802  1.0
  Br  Br4  4  0.1551  0.0000  0.2110  1.0
]