data_[Ti2Nb4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  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 [6.0361]
_cell_length_b [10.4492]
_cell_length_c [8.1335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiNb2(TlS3)2]
_chemical_formula_sum '[Ti2 Nb4 Tl4 S12]'
_cell_volume [500.4633]
_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  0.5000  1.0
  Nb  Nb1  4  0.0000  0.3573  0.5000  1.0
  Tl  Tl2  4  0.0000  0.1744  0.0000  1.0
  S  S3  8  0.2179  0.1677  0.6800  1.0
  S  S4  4  0.2428  0.5000  0.7016  1.0
]