data_[Th12Si8Ni12]
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 [Cmcm]
_cell_length_a [4.1074]
_cell_length_b [10.7413]
_cell_length_c [14.7426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th3Si2Ni3]
_chemical_formula_sum '[Th12 Si8 Ni12]'
_cell_volume [650.4319]
_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  0.0000  0.3723  0.0894  1
  Th  Th1  4  0.0000  0.0746  0.2500  1
  Si  Si2  8  0.0000  0.3337  0.6121  1
  Ni  Ni3  8  0.0000  0.0842  0.0589  1
  Ni  Ni4  4  0.0000  0.2139  0.7500  1
]