data_[Tl2In2Pb2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4660]
_cell_length_b [4.1810]
_cell_length_c [10.1376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlInPbS3]
_chemical_formula_sum '[Tl2 In2 Pb2 S6]'
_cell_volume [400.3555]
_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  0.1634  0.2500  0.1544  1.0
  In  In1  2  0.0958  0.2500  0.6145  1.0
  Pb  Pb2  2  0.3926  0.7500  0.8521  1.0
  S  S3  2  0.1556  0.2500  0.8461  1.0
  S  S4  2  0.1638  0.7500  0.4814  1.0
  S  S5  2  0.3854  0.7500  0.1157  1.0
]