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 [Immm]
_cell_length_a [7.7666]
_cell_length_b [9.8029]
_cell_length_c [11.4281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaI4]
_chemical_formula_sum '[Ta4 I16]'
_cell_volume [870.0874]
_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  0.2123  0.5000  0.5000  1.0
  I  I1  8  0.2436  0.2245  0.5000  1.0
  I  I2  4  0.0000  0.0000  0.1651  1.0
  I  I3  4  0.0000  0.5000  0.3048  1.0
]