data_[La4Tl6In2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2279]
_cell_length_b [12.4586]
_cell_length_c [7.8816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Tl3InS6]
_chemical_formula_sum '[La4 Tl6 In2 S12]'
_cell_volume [675.5497]
_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
[
  La  La0  4  0.0000  0.3339  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1685  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2231  0.1562  0.1990  1.0
  S  S5  4  0.2474  0.0000  0.7906  1.0
]