data_[Tl4In4S4]
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 [P2_1/c]
_cell_length_a [6.6344]
_cell_length_b [8.0379]
_cell_length_c [7.3249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlInS]
_chemical_formula_sum '[Tl4 In4 S4]'
_cell_volume [363.3373]
_cell_formula_units_Z [4]
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  4  0.2942  0.6111  0.5450  1.0
  In  In1  4  0.2569  0.1334  0.4856  1.0
  S  S2  4  0.0054  0.6343  0.7920  1.0
]