data_[Sc12Ge12Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2435]
_cell_length_b [4.1145]
_cell_length_c [13.1653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3Ge3Pd]
_chemical_formula_sum '[Sc12 Ge12 Pd4]'
_cell_volume [523.4861]
_cell_formula_units_Z [4]
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  4  0.0236  0.5000  0.3767  1
  Sc  Sc1  4  0.1001  0.5000  0.9223  1
  Sc  Sc2  4  0.2332  0.5000  0.2243  1
  Ge  Ge3  4  0.0191  0.0000  0.2305  1
  Ge  Ge4  4  0.1243  0.0000  0.5538  1
  Ge  Ge5  4  0.1266  0.0000  0.0747  1
  Pd  Pd6  4  0.2354  0.0000  0.3999  1
]