data_[Ti2Tl4Ni4S8]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2654]
_cell_length_b [3.5831]
_cell_length_c [7.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTl2(NiS2)2]
_chemical_formula_sum '[Ti2 Tl4 Ni4 S8]'
_cell_volume [354.0295]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.1376  0.0000  0.5613  1.0
  Ni  Ni2  4  0.1746  0.5000  0.9846  1.0
  S  S3  4  0.0168  0.5000  0.7829  1.0
  S  S4  4  0.1926  0.0000  0.1586  1.0
]