data_[Ta4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [10.0264]
_cell_length_b [20.2595]
_cell_length_c [14.7008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [TaI4]
_chemical_formula_sum '[Ta4 I16]'
_cell_volume [2986.1674]
_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  0.0018  0.2500  1
  I  I1  8  0.0973  0.0726  0.3865  1
  I  I2  4  0.0000  0.1296  0.7500  1
  I  I3  4  0.2500  0.0000  0.1578  1
]