data_[La6Hf6Ni6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.8244]
_cell_length_b [12.8025]
_cell_length_c [6.6368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaHfNi]
_chemical_formula_sum '[La6 Hf6 Ni6]'
_cell_volume [409.9209]
_cell_formula_units_Z [6]
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  0.0000  0.1963  0.5419  1
  La  La1  2  0.0000  0.0000  0.1258  1
  Hf  Hf2  4  0.5000  0.1298  0.8876  1
  Hf  Hf3  2  0.5000  0.0000  0.4820  1
  Ni  Ni4  4  0.5000  0.1714  0.2638  1
  Ni  Ni5  2  0.0000  0.0000  0.6936  1
]