data_[Th3Tc36B18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Tc  1.9000  1.3500  0.7417
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.3016]
_cell_length_b [10.3016]
_cell_length_c [8.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th(Tc2B)6]
_chemical_formula_sum '[Th3 Tc36 B18]'
_cell_volume [750.2476]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Tc  Tc1  18  0.0000  0.3745  0.5000  1
  Tc  Tc2  18  0.0916  0.1833  0.3674  1
  B  B3  18  0.0284  0.5142  0.2761  1
]