data_[Ta4I2Br6]
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 [Cm]
_cell_length_a [5.6792]
_cell_length_b [9.8765]
_cell_length_c [19.1532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta2IBr3]
_chemical_formula_sum '[Ta4 I2 Br6]'
_cell_volume [1074.3236]
_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  4  0.3998  0.3422  0.4746  1
  I  I1  2  0.3709  0.5000  0.3563  1
  Br  Br2  4  0.0485  0.3374  0.5606  1
  Br  Br3  2  0.0388  0.0000  0.5732  1
]