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 [P-1]
_cell_length_a [7.6839]
_cell_length_b [11.1942]
_cell_length_c [11.3459]
_cell_angle_alpha [81.2325]
_cell_angle_beta [86.7884]
_cell_angle_gamma [73.0526]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaI4]
_chemical_formula_sum '[Ta4 I16]'
_cell_volume [922.5653]
_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  2  0.1112  0.9059  0.8391  1.0
  Ta  Ta1  2  0.1855  0.6720  0.7251  1.0
  I  I2  2  0.0191  0.6895  0.9623  1.0
  I  I3  2  0.0593  0.4468  0.3296  1.0
  I  I4  2  0.1101  0.1016  0.3418  1.0
  I  I5  2  0.2013  0.1058  0.7198  1.0
  I  I6  2  0.2246  0.9427  0.0667  1.0
  I  I7  2  0.3383  0.7089  0.5105  1.0
  I  I8  2  0.4068  0.4343  0.8032  1.0
  I  I9  2  0.4613  0.7493  0.8303  1.0
]