data_[Ta1I4]
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 [Pm]
_cell_length_a [18.0972]
_cell_length_b [9.0679]
_cell_length_c [18.0972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TaI4]
_chemical_formula_sum '[Ta1 I4]'
_cell_volume [2571.9318]
_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  0.9775  0.5000  0.5105  1
  I  I1  2  0.0627  0.2591  0.5438  1
  I  I2  1  0.0721  0.0000  0.4097  1
  I  I3  1  0.8251  0.5000  0.4922  1
]