data_[Li6Pa6Ni45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pa  1.5000  1.8000  1.0400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4681]
_cell_length_b [8.4681]
_cell_length_c [12.3183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Pa2Ni15]
_chemical_formula_sum '[Li6 Pa6 Ni45]'
_cell_volume [764.9891]
_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  0.3861  1
  Pa  Pa1  6  0.0000  0.0000  0.1305  1
  Ni  Ni2  18  0.0000  0.3126  0.0000  1
  Ni  Ni3  18  0.0086  0.5043  0.1595  1
  Ni  Ni4  9  0.0000  0.5000  0.5000  1
]