data_[Ta8Cl16]
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 [Pcca]
_cell_length_a [11.3734]
_cell_length_b [19.0441]
_cell_length_c [9.4840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [TaCl2]
_chemical_formula_sum '[Ta8 Cl16]'
_cell_volume [2054.2174]
_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  4  0.0000  0.0000  0.0000  1
  Ta  Ta1  4  0.2500  0.0000  0.0131  1
  Cl  Cl2  8  0.1221  0.1062  0.5346  1
  Cl  Cl3  4  0.0000  0.0324  0.2500  1
  Cl  Cl4  4  0.2500  0.0000  0.2642  1
]