data_[Sc12Tl4S8]
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 [Cmcm]
_cell_length_a [3.6296]
_cell_length_b [13.5016]
_cell_length_c [10.4625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc3TlS2]
_chemical_formula_sum '[Sc12 Tl4 S8]'
_cell_volume [512.7203]
_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  8  0.0000  0.3597  0.5233  1
  Sc  Sc1  4  0.0000  0.0296  0.7500  1
  Tl  Tl2  4  0.0000  0.2843  0.2500  1
  S  S3  4  0.0000  0.0000  0.0000  1
  S  S4  4  0.0000  0.4019  0.7500  1
]