data_[Sc2Tl2Si2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1901]
_cell_length_b [6.5711]
_cell_length_c [8.6955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScTlSiS4]
_chemical_formula_sum '[Sc2 Tl2 Si2 S8]'
_cell_volume [336.9770]
_cell_formula_units_Z [2]
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  0.2211  0.2500  0.5484  1.0
  Tl  Tl1  2  0.2500  0.2500  0.0642  1.0
  Si  Si2  2  0.2343  0.7500  0.3396  1.0
  S  S3  4  0.0002  0.0007  0.6956  1.0
  S  S4  2  0.4360  0.7500  0.1829  1.0
  S  S5  2  0.4542  0.7500  0.5787  1.0
]