data_[Ta4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4271]
_cell_length_b [3.5235]
_cell_length_c [14.7247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaTlS3]
_chemical_formula_sum '[Ta4 Tl4 S12]'
_cell_volume [489.0970]
_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
[
  Ta  Ta0  4  0.1591  0.2500  0.4304  1.0
  Tl  Tl1  4  0.0166  0.7500  0.1725  1.0
  S  S2  4  0.0228  0.2500  0.5962  1.0
  S  S3  4  0.1931  0.2500  0.9984  1.0
  S  S4  4  0.2489  0.2500  0.2881  1.0
]