data_[La4Al12Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3176]
_cell_length_b [4.1663]
_cell_length_c [10.9588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaAl3Ni]
_chemical_formula_sum '[La4 Al12 Ni4]'
_cell_volume [379.7642]
_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
[
  La  La0  4  0.1812  0.2500  0.9898  1.0
  Al  Al1  4  0.0535  0.2500  0.4184  1.0
  Al  Al2  4  0.1219  0.7500  0.2206  1.0
  Al  Al3  4  0.1391  0.7500  0.7740  1.0
  Ni  Ni4  4  0.1013  0.2500  0.6447  1.0
]