data_[Al18Ga3Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.9675]
_cell_length_b [9.9675]
_cell_length_c [8.2216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al6GaNi12]
_chemical_formula_sum '[Al18 Ga3 Ni36]'
_cell_volume [707.3827]
_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
[
  Al  Al0  18  0.0923  0.1846  0.7400  1
  Ga  Ga1  3  0.0000  0.0000  0.0000  1
  Ni  Ni2  18  0.0000  0.2586  0.0000  1
  Ni  Ni3  18  0.0719  0.5359  0.1157  1
]