data_[La6Be9Fe3Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3246]
_cell_length_b [7.3246]
_cell_length_c [16.9365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2Be3FeNi12]
_chemical_formula_sum '[La6 Be9 Fe3 Ni36]'
_cell_volume [786.9024]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3893  1
  Be  Be1  9  0.0000  0.5000  0.5000  1
  Fe  Fe2  3  0.0000  0.0000  0.0000  1
  Ni  Ni3  18  0.0051  0.5026  0.3775  1
  Ni  Ni4  18  0.0406  0.5203  0.8664  1
]