data_[Ta2I13]
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 [7.3855]
_cell_length_b [10.4671]
_cell_length_c [11.6465]
_cell_angle_alpha [107.1192]
_cell_angle_beta [105.1336]
_cell_angle_gamma [106.1146]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta2I13]
_chemical_formula_sum '[Ta2 I13]'
_cell_volume [766.8622]
_cell_formula_units_Z [1]
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  0.2717  0.1486  0.3031  1.0
  I  I1  2  0.0107  0.9170  0.3132  1.0
  I  I2  2  0.0310  0.2943  0.3366  1.0
  I  I3  2  0.1499  0.4631  0.0665  1.0
  I  I4  2  0.4273  0.9663  0.1706  1.0
  I  I5  2  0.4539  0.7533  0.4639  1.0
  I  I6  2  0.4829  0.3565  0.2315  1.0
  I  I7  1  0.0000  0.0000  0.0000  1.0
]