data_[Ta2I10]
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 [P1]
_cell_length_a [11.0906]
_cell_length_b [11.1909]
_cell_length_c [20.2142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [95.7828]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaI5]
_chemical_formula_sum '[Ta2 I10]'
_cell_volume [2496.0855]
_cell_formula_units_Z [2]
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  1  0.5351  0.4825  0.5290  1
  Ta  Ta1  1  0.9639  0.0218  0.4787  1
  I  I2  1  0.0136  0.8515  0.5573  1
  I  I3  1  0.0553  0.5404  0.5169  1
  I  I4  1  0.1426  0.0491  0.3963  1
  I  I5  1  0.3805  0.6190  0.4869  1
  I  I6  1  0.4304  0.9436  0.4436  1
  I  I7  1  0.4520  0.2599  0.5099  1
  I  I8  1  0.5787  0.5259  0.6542  1
  I  I9  1  0.7372  0.5234  0.4647  1
  I  I10  1  0.7574  0.9595  0.4222  1
  I  I11  1  0.9532  0.2233  0.5403  1
]