data_[Sc4Al2Tl4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7889]
_cell_length_b [11.6618]
_cell_length_c [7.8685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Al(TlSe3)2]
_chemical_formula_sum '[Sc4 Al2 Tl4 Se12]'
_cell_volume [595.6081]
_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  4  0.0000  0.3290  0.5000  1.0
  Al  Al1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.0000  0.1693  0.0000  1.0
  Se  Se3  8  0.2303  0.1604  0.6953  1.0
  Se  Se4  4  0.2482  0.0000  0.3149  1.0
]