data_[Ta1H1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3234]
_cell_length_b [7.5317]
_cell_length_c [8.0063]
_cell_angle_alpha [92.7041]
_cell_angle_beta [114.6288]
_cell_angle_gamma [118.6851]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaHI6]
_chemical_formula_sum '[Ta1 H1 I6]'
_cell_volume [334.8189]
_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  1  0.0000  0.0000  0.0000  1.0
  H  H1  1  0.5000  0.0000  0.0000  1.0
  I  I2  2  0.1344  0.2174  0.7672  1.0
  I  I3  2  0.1568  0.3686  0.2447  1.0
  I  I4  2  0.4692  0.0718  0.2157  1.0
]