data_[Ta2I12Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6639]
_cell_length_b [10.6004]
_cell_length_c [7.1679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta(I3Cl)2]
_chemical_formula_sum '[Ta2 I12 Cl4]'
_cell_volume [906.5616]
_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  0.0000  0.5000  0.5000  1
  I  I1  8  0.0788  0.3195  0.8066  1
  I  I2  4  0.2106  0.5000  0.4966  1
  Cl  Cl3  4  0.2500  0.2500  0.5000  1
]