data_[Al18Si3Ni36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.0495]
_cell_length_b [11.0495]
_cell_length_c [6.2288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Al6SiNi12]
_chemical_formula_sum '[Al18 Si3 Ni36]'
_cell_volume [658.5984]
_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  0.0265  0.7585  0.3415  1.0
  Si  Si1  3  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  18  0.0114  0.8748  0.6704  1.0
  Ni  Ni3  18  0.0700  0.5048  0.6668  1.0
]