data_[Ta6Tl4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6944]
_cell_length_b [7.0602]
_cell_length_c [6.1892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta3(TlS4)2]
_chemical_formula_sum '[Ta6 Tl4 S16]'
_cell_volume [660.7033]
_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
[
  Ta  Ta0  4  0.0000  0.2663  0.0000  1.0
  Ta  Ta1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2446  0.5000  0.6667  1.0
  S  S3  8  0.0915  0.2412  0.3879  1.0
  S  S4  4  0.0937  0.0000  0.8901  1.0
  S  S5  4  0.1015  0.5000  0.9379  1.0
]