data_[Ta4S4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [9.7603]
_cell_length_b [11.2900]
_cell_length_c [7.7847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TaSI3]
_chemical_formula_sum '[Ta4 S4 I12]'
_cell_volume [857.8255]
_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  0.2500  0.2368  0.7975  1.0
  S  S1  4  0.2500  0.1099  0.0137  1.0
  I  I2  8  0.0227  0.7184  0.7771  1.0
  I  I3  4  0.2500  0.0622  0.5428  1.0
]