data_[Sc3Al1Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9988]
_cell_length_b [3.9988]
_cell_length_c [15.8259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc3AlPd12]
_chemical_formula_sum '[Sc3 Al1 Pd12]'
_cell_volume [253.0638]
_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
[
  Sc  Sc0  2  0.0000  0.0000  0.2454  1
  Sc  Sc1  1  0.0000  0.0000  0.5000  1
  Al  Al2  1  0.0000  0.0000  0.0000  1
  Pd  Pd3  4  0.0000  0.5000  0.1182  1
  Pd  Pd4  4  0.0000  0.5000  0.3730  1
  Pd  Pd5  2  0.5000  0.5000  0.2457  1
  Pd  Pd6  1  0.5000  0.5000  0.0000  1
  Pd  Pd7  1  0.5000  0.5000  0.5000  1
]