data_[Y6Al54Ni18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [7.2857]
_cell_length_b [7.2857]
_cell_length_c [27.4550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Y(Al3Ni)3]
_chemical_formula_sum '[Y6 Al54 Ni18]'
_cell_volume [1262.1000]
_cell_formula_units_Z [6]
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
[
  Y  Y0  6  0.0000  0.0000  0.1668  1
  Al  Al1  18  0.0000  0.6703  0.4321  1
  Al  Al2  9  0.0000  0.2085  0.5000  1
  Al  Al3  9  0.0000  0.3341  0.0000  1
  Al  Al4  6  0.0000  0.0000  0.0516  1
  Al  Al5  6  0.0000  0.0000  0.2822  1
  Al  Al6  6  0.0000  0.0000  0.3866  1
  Ni  Ni7  18  0.0001  0.3396  0.5818  1
]