data_[Ta4Se8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9045]
_cell_length_b [4.6719]
_cell_length_c [10.3534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta(SeI)2]
_chemical_formula_sum '[Ta4 Se8 I8]'
_cell_volume [724.1604]
_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  4  0.2228  0.5000  0.4035  1
  Se  Se1  4  0.1274  0.5000  0.1456  1
  Se  Se2  4  0.1284  0.0000  0.3983  1
  I  I3  4  0.1421  0.0000  0.0211  1
  I  I4  4  0.1687  0.5000  0.6418  1
]