data_[Tl3In6S3]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7554]
_cell_length_b [3.7554]
_cell_length_c [27.5936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlIn2S]
_chemical_formula_sum '[Tl3 In6 S3]'
_cell_volume [337.0140]
_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  0.4989  1.0
  In  In1  3  0.0000  0.0000  0.0654  1.0
  In  In2  3  0.0000  0.0000  0.2680  1.0
  S  S3  3  0.0000  0.0000  0.6677  1.0
]