data_[Li2Ta4Tl4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ta  1.5000  1.4500  0.8200
  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 [6.7130]
_cell_length_b [11.1510]
_cell_length_c [7.9937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTa2(TlSe3)2]
_chemical_formula_sum '[Li2 Ta4 Tl4 Se12]'
_cell_volume [583.5679]
_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  0.5000  1
  Ta  Ta1  4  0.0000  0.3503  0.5000  1
  Tl  Tl2  4  0.0000  0.1727  0.0000  1
  Se  Se3  8  0.2254  0.1766  0.6821  1
  Se  Se4  4  0.1851  0.5000  0.7220  1
]