data_[Ta2H2I2]
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 [P2_1/m]
_cell_length_a [4.8584]
_cell_length_b [3.3893]
_cell_length_c [7.7013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaHI]
_chemical_formula_sum '[Ta2 H2 I2]'
_cell_volume [123.5281]
_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  2  0.2401  0.7500  0.9868  1
  H  H1  2  0.1547  0.2500  0.1294  1
  I  I2  2  0.3169  0.2500  0.7044  1
]