data_[Th4B12C8]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5399]
_cell_length_b [2.9491]
_cell_length_c [6.8809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThB3C2]
_chemical_formula_sum '[Th4 B12 C8]'
_cell_volume [237.3258]
_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
[
  Th  Th0  4  0.1527  0.0000  0.0844  1
  B  B1  4  0.0647  0.0000  0.3692  1
  B  B2  4  0.1111  0.5000  0.7090  1
  B  B3  4  0.2208  0.0000  0.5189  1
  C  C4  4  0.0008  0.5000  0.2641  1
  C  C5  4  0.1518  0.0000  0.6572  1
]