data_[Th12B2Cl30]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  B  2.0400  0.8500  0.4100
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [11.1545]
_cell_length_b [11.1545]
_cell_length_c [11.1545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Th6BCl15]
_chemical_formula_sum '[Th12 B2 Cl30]'
_cell_volume [1387.8724]
_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
[
  Th  Th0  12  0.0000  0.0000  0.2418  1
  B  B1  2  0.0000  0.0000  0.0000  1
  Cl  Cl2  24  0.0000  0.2488  0.2488  1
  Cl  Cl3  6  0.0000  0.0000  0.5000  1
]