data_[Li6Ce6Ni45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ce  1.1200  1.8500  1.0800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2824]
_cell_length_b [8.2824]
_cell_length_c [12.0945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Ce2Ni15]
_chemical_formula_sum '[Li6 Ce6 Ni45]'
_cell_volume [718.5025]
_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  6  0.0000  0.0000  0.0915  1.0
  Ce  Ce1  6  0.0000  0.0000  0.3420  1.0
  Ni  Ni2  18  0.0000  0.3098  0.0000  1.0
  Ni  Ni3  18  0.0006  0.5003  0.1587  1.0
  Ni  Ni4  9  0.0000  0.5000  0.5000  1.0
]