data_[Sc4Al4Tl8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.8683]
_cell_length_b [8.0631]
_cell_length_c [11.2996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ScAl(TlS2)2]
_chemical_formula_sum '[Sc4 Al4 Tl8 S16]'
_cell_volume [716.8871]
_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  0.0000  0.0000  0.5000  1
  Al  Al1  4  0.2500  0.2500  0.2500  1
  Tl  Tl2  4  0.0000  0.0000  0.0000  1
  Tl  Tl3  4  0.2500  0.2500  0.7500  1
  S  S4  8  0.0000  0.0492  0.2657  1
  S  S5  8  0.2159  0.2500  0.4730  1
]