data_[Th20Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6909]
_cell_length_b [6.2878]
_cell_length_c [7.1369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th5Ni2]
_chemical_formula_sum '[Th20 Ni8]'
_cell_volume [744.3320]
_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  8  0.0963  0.0931  0.4148  1
  Th  Th1  8  0.2155  0.3938  0.8118  1
  Th  Th2  4  0.0000  0.4005  0.7500  1
  Ni  Ni3  8  0.1052  0.3335  0.0809  1
]