data_[Sc1Tl2Hg1S4]
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 [P2/m]
_cell_length_a [7.0802]
_cell_length_b [3.8977]
_cell_length_c [7.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ScTl2HgS4]
_chemical_formula_sum '[Sc1 Tl2 Hg1 S4]'
_cell_volume [190.3956]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.5000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.5000  0.5000  0.0000  1.0
  Hg  Hg3  1  0.0000  0.5000  0.5000  1.0
  S  S4  2  0.2513  0.0000  0.7082  1.0
  S  S5  2  0.2935  0.5000  0.2899  1.0
]