data_[Sc4Tl4Hg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9103]
_cell_length_b [3.8858]
_cell_length_c [12.7559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScTlHgS3]
_chemical_formula_sum '[Sc4 Tl4 Hg4 S12]'
_cell_volume [590.3502]
_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
[
  Sc  Sc0  4  0.0502  0.7500  0.6448  1
  Tl  Tl1  4  0.1259  0.7500  0.0419  1
  Hg  Hg2  4  0.2429  0.2500  0.8302  1
  S  S3  4  0.0424  0.2500  0.7827  1
  S  S4  4  0.0844  0.7500  0.4346  1
  S  S5  4  0.2412  0.2500  0.1666  1
]