data_[Ta4I8Br4]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.9193]
_cell_length_b [10.9651]
_cell_length_c [7.6054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TaI2Br]
_chemical_formula_sum '[Ta4 I8 Br4]'
_cell_volume [575.6963]
_cell_formula_units_Z [4]
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  0.0000  0.4424  0.0000  1
  Ta  Ta1  2  0.0000  0.6935  0.0000  1
  I  I2  4  0.1833  0.2321  0.2048  1
  I  I3  4  0.1879  0.5693  0.2745  1
  Br  Br4  4  0.1914  0.8978  0.1721  1
]