data_[Li9La6Be3Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  La  1.1000  1.9500  1.1720
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0239]
_cell_length_b [6.0239]
_cell_length_c [24.5810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3La2BeNi12]
_chemical_formula_sum '[Li9 La6 Be3 Ni36]'
_cell_volume [772.4832]
_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
[
  Li  Li0  9  0.0000  0.5000  0.5000  1
  La  La1  6  0.0000  0.0000  0.3421  1
  Be  Be2  3  0.0000  0.0000  0.0000  1
  Ni  Ni3  18  0.0654  0.5327  0.5984  1
  Ni  Ni4  18  0.0726  0.5363  0.1136  1
]