data_[Hg6Te4S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.9447]
_cell_length_b [7.5990]
_cell_length_c [18.5460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hg3Te2S]
_chemical_formula_sum '[Hg6 Te4 S2]'
_cell_volume [1260.5906]
_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  0.1718  0.2525  0.5062  1
  Hg  Hg1  2  0.3649  0.0000  0.5725  1
  Te  Te2  4  0.4330  0.3194  0.4079  1
  S  S3  2  0.1451  0.5000  0.5991  1
]