data_[Y2Sc1Al1]
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 [P4mm]
_cell_length_a [3.4577]
_cell_length_b [3.4577]
_cell_length_c [8.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Y2ScAl]
_chemical_formula_sum '[Y2 Sc1 Al1]'
_cell_volume [105.3867]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9834  1.0
  Y  Y1  1  0.5000  0.5000  0.2905  1.0
  Sc  Sc2  1  0.5000  0.5000  0.7094  1.0
  Al  Al3  1  0.0000  0.0000  0.5167  1.0
]