data_[Li2Sc4Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  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 [7.0242]
_cell_length_b [12.2590]
_cell_length_c [7.4865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiSc2(TlSe2)3]
_chemical_formula_sum '[Li2 Sc4 Tl6 Se12]'
_cell_volume [613.5188]
_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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  4  0.0000  0.3301  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1646  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2416  0.1733  0.2057  1.0
  Se  Se5  4  0.2184  0.5000  0.1996  1.0
]