data_[Li9Ca6Al3Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3276]
_cell_length_b [5.3276]
_cell_length_c [30.8953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Ca2AlNi12]
_chemical_formula_sum '[Li9 Ca6 Al3 Ni36]'
_cell_volume [759.4195]
_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
  Ca  Ca1  6  0.0000  0.0000  0.3581  1
  Al  Al2  3  0.0000  0.0000  0.0000  1
  Ni  Ni3  18  0.0214  0.5107  0.6040  1
  Ni  Ni4  18  0.0408  0.5204  0.1146  1
]