data_[Ta4Nb2Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  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 [5.8868]
_cell_length_b [10.4671]
_cell_length_c [8.3486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2Nb(TlS3)2]
_chemical_formula_sum '[Ta4 Nb2 Tl4 S12]'
_cell_volume [503.3166]
_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  0.3602  0.5000  1.0
  Nb  Nb1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.0000  0.1707  0.0000  1.0
  S  S3  8  0.2188  0.1730  0.6779  1.0
  S  S4  4  0.2321  0.5000  0.7030  1.0
]