data_[Sc2Tl2Si2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4767]
_cell_length_b [6.9371]
_cell_length_c [8.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScTlSiSe4]
_chemical_formula_sum '[Sc2 Tl2 Si2 Se8]'
_cell_volume [382.5098]
_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  0.2259  0.2500  0.5512  1.0
  Tl  Tl1  2  0.2289  0.2500  0.0571  1.0
  Si  Si2  2  0.2307  0.7500  0.3362  1.0
  Se  Se3  4  0.0104  0.5032  0.7017  1.0
  Se  Se4  2  0.4317  0.7500  0.1708  1.0
  Se  Se5  2  0.4561  0.7500  0.5850  1.0
]