data_[Y1Sc1Al2C1]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1165]
_cell_length_b [5.1165]
_cell_length_c [4.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YScAl2C]
_chemical_formula_sum '[Y1 Sc1 Al2 C1]'
_cell_volume [110.6296]
_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  0.5000  0.5000  0.5000  1
  Sc  Sc1  1  0.0000  0.0000  0.0000  1
  Al  Al2  2  0.0000  0.5000  0.0000  1
  C  C3  1  0.0000  0.0000  0.5000  1
]