data_[Sc4Tl4Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [4.2407]
_cell_length_b [5.3862]
_cell_length_c [11.3842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [ScTlSi]
_chemical_formula_sum '[Sc4 Tl4 Si4]'
_cell_volume [260.0312]
_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  0.9802  1
  Tl  Tl1  4  0.0000  0.0000  0.6769  1
  Si  Si2  4  0.0000  0.0000  0.3429  1
]