data_[Hg6Te2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.5554]
_cell_length_b [8.7791]
_cell_length_c [20.5784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hg3TeSe2]
_chemical_formula_sum '[Hg6 Te2 Se4]'
_cell_volume [1003.6355]
_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  0.1316  0.1754  0.4349  1
  Hg  Hg1  2  0.1356  0.5000  0.3410  1
  Te  Te2  2  0.1530  0.5000  0.5649  1
  Se  Se3  4  0.4043  0.2502  0.6121  1
]