data_[Th12Si8Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8735]
_cell_length_b [4.1287]
_cell_length_c [11.4589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th3Si2Ni]
_chemical_formula_sum '[Th12 Si8 Ni4]'
_cell_volume [561.7483]
_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  0.0544  0.2500  0.3789  1
  Th  Th1  4  0.1205  0.7500  0.9405  1
  Th  Th2  4  0.2135  0.2500  0.7115  1
  Si  Si3  4  0.0272  0.7500  0.1866  1
  Si  Si4  4  0.1958  0.7500  0.5090  1
  Ni  Ni5  4  0.1304  0.2500  0.1304  1
]