data_[Sc4Tl4S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [25.3347]
_cell_length_b [3.3559]
_cell_length_c [3.3970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScTlS]
_chemical_formula_sum '[Sc4 Tl4 S4]'
_cell_volume [286.6329]
_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  2  0.0587  0.0000  0.0848  1
  Sc  Sc1  2  0.1864  0.0000  0.7018  1
  Tl  Tl2  2  0.3564  0.5000  0.9089  1
  Tl  Tl3  2  0.4632  0.0000  0.4987  1
  S  S4  2  0.1033  0.5000  0.6256  1
  S  S5  2  0.2243  0.5000  0.2366  1
]