data_[Ti4Tl16S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4529]
_cell_length_b [8.5616]
_cell_length_c [15.8434]
_cell_angle_alpha [105.6709]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti(TlS)4]
_chemical_formula_sum '[Ti4 Tl16 S16]'
_cell_volume [1103.9793]
_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
[
  Ti  Ti0  1  0.1077  0.2056  0.3789  1
  Ti  Ti1  1  0.3934  0.2119  0.8775  1
  Ti  Ti2  1  0.6119  0.7896  0.1250  1
  Ti  Ti3  1  0.8828  0.7903  0.6211  1
  Tl  Tl4  1  0.0046  0.9763  0.8693  1
  Tl  Tl5  1  0.1042  0.1777  0.6217  1
  Tl  Tl6  1  0.1795  0.5911  0.8933  1
  Tl  Tl7  1  0.2206  0.6173  0.1390  1
  Tl  Tl8  1  0.2805  0.6192  0.6431  1
  Tl  Tl9  1  0.3205  0.5858  0.3892  1
  Tl  Tl10  1  0.4033  0.1779  0.1202  1
  Tl  Tl11  1  0.4886  0.9690  0.3651  1
  Tl  Tl12  1  0.5115  0.0264  0.6359  1
  Tl  Tl13  1  0.5977  0.8190  0.8789  1
  Tl  Tl14  1  0.6824  0.4076  0.6062  1
  Tl  Tl15  1  0.7266  0.3834  0.3561  1
  Tl  Tl16  1  0.7823  0.3866  0.8600  1
  Tl  Tl17  1  0.8167  0.4072  0.1065  1
  Tl  Tl18  1  0.8970  0.8209  0.3789  1
  Tl  Tl19  1  0.9886  0.0308  0.1327  1
  S  S20  1  0.0575  0.3780  0.2936  1
  S  S21  1  0.1121  0.8166  0.5402  1
  S  S22  1  0.1697  0.9516  0.2872  1
  S  S23  1  0.1774  0.2949  0.9606  1
  S  S24  1  0.3241  0.3020  0.4662  1
  S  S25  1  0.3312  0.9594  0.7858  1
  S  S26  1  0.3895  0.8196  0.0398  1
  S  S27  1  0.4402  0.3806  0.7974  1
  S  S28  1  0.5552  0.6140  0.2009  1
  S  S29  1  0.6035  0.1800  0.9610  1
  S  S30  1  0.6698  0.0426  0.2146  1
  S  S31  1  0.6762  0.7051  0.5397  1
  S  S32  1  0.8202  0.7015  0.0355  1
  S  S33  1  0.8321  0.0456  0.7146  1
  S  S34  1  0.8960  0.1785  0.4590  1
  S  S35  1  0.9453  0.6219  0.7026  1
]