data_[Ta4Tl4S8]
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 [Cm]
_cell_length_a [18.3238]
_cell_length_b [3.3809]
_cell_length_c [6.0159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaTlS2]
_chemical_formula_sum '[Ta4 Tl4 S8]'
_cell_volume [355.5923]
_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  2  0.1580  0.0000  0.0102  1.0
  Ta  Ta1  2  0.1601  0.5000  0.4302  1.0
  Tl  Tl2  2  0.3887  0.0000  0.1219  1.0
  Tl  Tl3  2  0.4246  0.5000  0.6518  1.0
  S  S4  2  0.0626  0.5000  0.0448  1.0
  S  S5  2  0.0822  0.0000  0.5689  1.0
  S  S6  2  0.2366  0.5000  0.8717  1.0
  S  S7  2  0.2559  0.0000  0.3972  1.0
]