data_[Sc3Ta1Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9993]
_cell_length_b [3.9993]
_cell_length_c [15.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc3TaPd12]
_chemical_formula_sum '[Sc3 Ta1 Pd12]'
_cell_volume [255.5120]
_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  0.2534  1
  Sc  Sc1  1  0.0000  0.0000  0.5000  1
  Ta  Ta2  1  0.0000  0.0000  0.0000  1
  Pd  Pd3  4  0.0000  0.5000  0.1195  1
  Pd  Pd4  4  0.0000  0.5000  0.3737  1
  Pd  Pd5  2  0.5000  0.5000  0.2465  1
  Pd  Pd6  1  0.5000  0.5000  0.0000  1
  Pd  Pd7  1  0.5000  0.5000  0.5000  1
]