data_[Ce12Si8Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.5659]
_cell_length_b [7.8242]
_cell_length_c [12.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ce3(SiNi)2]
_chemical_formula_sum '[Ce12 Si8 Ni8]'
_cell_volume [544.5743]
_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
[
  Ce  Ce0  8  0.1405  0.6091  0.0985  1
  Ce  Ce1  4  0.3464  0.2387  0.7500  1
  Si  Si2  4  0.1641  0.5950  0.7500  1
  Si  Si3  4  0.3579  0.2500  0.0000  1
  Ni  Ni4  8  0.3841  0.5331  0.5901  1
]