data_[Tl4Ni12S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [14.0268]
_cell_length_b [3.6134]
_cell_length_c [8.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlNi3S2]
_chemical_formula_sum '[Tl4 Ni12 S8]'
_cell_volume [404.3957]
_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  0.1506  0.0000  0.0649  1.0
  Ni  Ni1  4  0.0520  0.0000  0.3916  1.0
  Ni  Ni2  4  0.0868  0.5000  0.6296  1.0
  Ni  Ni3  4  0.1828  0.5000  0.4203  1.0
  S  S4  4  0.0205  0.5000  0.2326  1.0
  S  S5  4  0.1798  0.0000  0.6412  1.0
]