data_[Ta4Nb2S12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8844]
_cell_length_b [10.1079]
_cell_length_c [10.3139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta2Nb(S3I)2]
_chemical_formula_sum '[Ta4 Nb2 S12 I4]'
_cell_volume [605.6985]
_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  0.0000  0.3330  0.5000  1.0
  Nb  Nb1  2  0.0000  0.0000  0.5000  1.0
  S  S2  8  0.2112  0.1682  0.6511  1.0
  S  S3  4  0.2066  0.5000  0.6514  1.0
  I  I4  4  0.0000  0.2287  0.0000  1.0
]