data_[Li3Th6Ni36B9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4107]
_cell_length_b [7.4107]
_cell_length_c [15.0127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiTh2(Ni4B)3]
_chemical_formula_sum '[Li3 Th6 Ni36 B9]'
_cell_volume [714.0180]
_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
[
  Li  Li0  3  0.0000  0.0000  0.0000  1
  Th  Th1  6  0.0000  0.0000  0.3862  1
  Ni  Ni2  18  0.0006  0.5003  0.3743  1
  Ni  Ni3  18  0.0646  0.5323  0.8191  1
  B  B4  9  0.0000  0.5000  0.5000  1
]