data_[Li2Tl8Te6Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8619]
_cell_length_b [8.2716]
_cell_length_c [8.9091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTl4Te3Se8]
_chemical_formula_sum '[Li2 Tl8 Te6 Se16]'
_cell_volume [908.3093]
_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
  Tl  Tl1  4  0.2500  0.2500  0.0000  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  Tl  Tl3  2  0.0000  0.5000  0.0000  1
  Te  Te4  4  0.2500  0.2500  0.5000  1
  Te  Te5  2  0.0000  0.5000  0.5000  1
  Se  Se6  8  0.0140  0.2484  0.2993  1
  Se  Se7  4  0.2342  0.0000  0.7063  1
  Se  Se8  4  0.2478  0.5000  0.7170  1
]