data_[Ba4Th4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Th  1.3000  1.8000  1.0800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3953]
_cell_length_b [15.0844]
_cell_length_c [7.6082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaThI4]
_chemical_formula_sum '[Ba4 Th4 I16]'
_cell_volume [990.0579]
_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
[
  Ba  Ba0  4  0.0000  0.3675  0.2500  1
  Th  Th1  4  0.0000  0.0032  0.2500  1
  I  I2  8  0.1086  0.1709  0.5855  1
  I  I3  8  0.2096  0.4372  0.7873  1
]