data_[Ta4S4Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4201]
_cell_length_b [6.3242]
_cell_length_c [14.3803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TaSCl3]
_chemical_formula_sum '[Ta4 S4 Cl12]'
_cell_volume [817.3011]
_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  0.2456  0.1520  0.9604  1.0
  S  S1  4  0.2471  0.6887  0.4617  1.0
  Cl  Cl2  4  0.0335  0.2411  0.4281  1.0
  Cl  Cl3  4  0.2518  0.2403  0.3129  1.0
  Cl  Cl4  4  0.4501  0.2380  0.6396  1.0
]