data_[Ta4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1240]
_cell_length_b [6.8357]
_cell_length_c [8.7367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaCl4]
_chemical_formula_sum '[Ta4 Cl16]'
_cell_volume [598.0106]
_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  0.0000  0.2808  0.0000  1.0
  Cl  Cl1  8  0.0203  0.2556  0.2829  1.0
  Cl  Cl2  4  0.1658  0.0000  0.1442  1.0
  Cl  Cl3  4  0.1916  0.5000  0.1666  1.0
]