data_[Y48Mg48Ni16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [14.2645]
_cell_length_b [14.2645]
_cell_length_c [14.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y3Mg3Ni]
_chemical_formula_sum '[Y48 Mg48 Ni16]'
_cell_volume [2902.4978]
_cell_formula_units_Z [16]
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  48  0.0000  0.0000  0.3013  1
  Mg  Mg1  32  0.0805  0.0805  0.9195  1
  Mg  Mg2  16  0.1250  0.1250  0.1250  1
  Ni  Ni3  16  0.1250  0.1250  0.6250  1
]