data_[Li4Ga20Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7384]
_cell_length_b [8.7563]
_cell_length_c [8.0501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiGa5Ni3]
_chemical_formula_sum '[Li4 Ga20 Ni12]'
_cell_volume [585.4720]
_cell_formula_units_Z [4]
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  4  0.2434  0.0000  0.2474  1
  Ga  Ga1  8  0.0048  0.2672  0.6687  1
  Ga  Ga2  4  0.0000  0.2625  0.0000  1
  Ga  Ga3  4  0.2426  0.0000  0.5703  1
  Ga  Ga4  4  0.2432  0.0000  0.9233  1
  Ni  Ni5  4  0.0089  0.0000  0.6667  1
  Ni  Ni6  4  0.0096  0.5000  0.1668  1
  Ni  Ni7  2  0.0000  0.0000  0.0000  1
  Ni  Ni8  2  0.0000  0.5000  0.5000  1
]