data_[Ta8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.6187]
_cell_length_b [9.6187]
_cell_length_c [3.3504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [TaS]
_chemical_formula_sum '[Ta8 S8]'
_cell_volume [309.9812]
_cell_formula_units_Z [8]
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  8  0.1038  0.3563  0.5000  1
  S  S1  8  0.1047  0.7917  0.5000  1
]