data_[Ba4Th8Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.4971]
_cell_length_b [14.8019]
_cell_length_c [6.9052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [BaTh2Cl2]
_chemical_formula_sum '[Ba4 Th8 Cl8]'
_cell_volume [664.0666]
_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  0.0000  0.2500  1
  Th  Th1  8  0.1218  0.2526  0.5000  1
  Cl  Cl2  8  0.1458  0.4138  0.0000  1
]