data_[Li4Tl2Bi6S12]
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
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3759]
_cell_length_b [4.0696]
_cell_length_c [8.5996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Tl(BiS2)3]
_chemical_formula_sum '[Li4 Tl2 Bi6 S12]'
_cell_volume [593.8575]
_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  4  0.1655  0.0000  0.2789  1.0
  Tl  Tl1  2  0.0000  0.5000  0.0000  1.0
  Bi  Bi2  4  0.1651  0.0000  0.8321  1.0
  Bi  Bi3  2  0.0000  0.5000  0.5000  1.0
  S  S4  4  0.0169  0.0000  0.2824  1.0
  S  S5  4  0.1693  0.5000  0.6192  1.0
  S  S6  4  0.1781  0.5000  0.1006  1.0
]