data_[Tl2Cd2In2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7640]
_cell_length_b [3.9720]
_cell_length_c [11.0811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCdInS3]
_chemical_formula_sum '[Tl2 Cd2 In2 S6]'
_cell_volume [321.6901]
_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
[
  Tl  Tl0  2  0.0339  0.2500  0.7156  1.0
  Cd  Cd1  2  0.3794  0.7500  0.0784  1.0
  In  In2  2  0.4915  0.2500  0.3533  1.0
  S  S3  2  0.2139  0.2500  0.1606  1.0
  S  S4  2  0.3217  0.2500  0.5350  1.0
  S  S5  2  0.3373  0.7500  0.8385  1.0
]