data_[Y12Sc4Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [10.0257]
_cell_length_b [10.0257]
_cell_length_c [5.2388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Y6Sc2Al]
_chemical_formula_sum '[Y12 Sc4 Al2]'
_cell_volume [526.5751]
_cell_formula_units_Z [2]
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  8  0.0378  0.6885  0.0000  1.0
  Y  Y1  4  0.1216  0.1216  0.5000  1.0
  Sc  Sc2  4  0.2125  0.7875  0.5000  1.0
  Al  Al3  2  0.0000  0.0000  0.0000  1.0
]