data_[Sc12Tl4S4]
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 [C2/m]
_cell_length_a [12.3222]
_cell_length_b [3.7461]
_cell_length_c [10.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3TlS]
_chemical_formula_sum '[Sc12 Tl4 S4]'
_cell_volume [437.5707]
_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  0.1725  0.5000  0.8496  1.0
  Sc  Sc1  4  0.2431  0.5000  0.3508  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc3  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl4  4  0.0407  0.0000  0.3145  1.0
  S  S5  4  0.1678  0.5000  0.0821  1.0
]