data_[Hg8Te2Se2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.2238]
_cell_length_b [6.2238]
_cell_length_c [12.4634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Hg4TeSeS2]
_chemical_formula_sum '[Hg8 Te2 Se2 S4]'
_cell_volume [482.7854]
_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  8  0.2413  0.2413  0.6347  1
  Te  Te1  2  0.0000  0.0000  0.0000  1
  Se  Se2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.0000  0.5000  0.2500  1
]