data_[Ta8I16]
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 [Pba2]
_cell_length_a [7.9915]
_cell_length_b [13.2528]
_cell_length_c [20.2574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [TaI2]
_chemical_formula_sum '[Ta8 I16]'
_cell_volume [2145.4381]
_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  0.0944  0.5791  0.4859  1
  Ta  Ta1  4  0.2178  0.3809  0.5114  1
  I  I2  4  0.0034  0.7465  0.5785  1
  I  I3  4  0.2317  0.7480  0.4056  1
  I  I4  4  0.2500  0.0129  0.6166  1
  I  I5  2  0.0000  0.0000  0.4471  1
  I  I6  2  0.0000  0.5000  0.3571  1
]