data_[Ce40Si20Ni4]
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 [Fmm2]
_cell_length_a [10.8654]
_cell_length_b [12.8250]
_cell_length_c [10.8541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Ce10Si5Ni]
_chemical_formula_sum '[Ce40 Si20 Ni4]'
_cell_volume [1512.5068]
_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  16  0.1774  0.1543  0.0005  1.0
  Ce  Ce1  8  0.0000  0.1561  0.3219  1.0
  Ce  Ce2  8  0.0000  0.1562  0.6781  1.0
  Ce  Ce3  8  0.2499  0.0000  0.7490  1.0
  Si  Si4  8  0.1150  0.0000  0.4992  1.0
  Si  Si5  8  0.2500  0.2500  0.2492  1.0
  Si  Si6  4  0.0000  0.0000  0.1154  1.0
  Ni  Ni7  4  0.0000  0.0000  0.8876  1.0
]