data_[Tl3In9Pb6S24]
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 [R3m]
_cell_length_a [7.8137]
_cell_length_b [7.8137]
_cell_length_c [22.3474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlIn3(PbS4)2]
_chemical_formula_sum '[Tl3 In9 Pb6 S24]'
_cell_volume [1181.6066]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0650  1.0
  In  In1  9  0.0060  0.5030  0.0027  1.0
  Pb  Pb2  3  0.0000  0.0000  0.5226  1.0
  Pb  Pb3  3  0.0000  0.0000  0.8695  1.0
  S  S4  9  0.0106  0.5053  0.2693  1.0
  S  S5  9  0.1824  0.3649  0.0773  1.0
  S  S6  3  0.0000  0.0000  0.2750  1.0
  S  S7  3  0.0000  0.0000  0.7272  1.0
]