data_[Zr4Sc4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6133]
_cell_length_b [3.9914]
_cell_length_c [9.2396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrScPd3]
_chemical_formula_sum '[Zr4 Sc4 Pd12]'
_cell_volume [354.1146]
_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
[
  Zr  Zr0  4  0.1461  0.0000  0.0783  1
  Sc  Sc1  4  0.1434  0.5000  0.5748  1
  Pd  Pd2  4  0.0536  0.5000  0.8577  1
  Pd  Pd3  4  0.0589  0.0000  0.3614  1
  Pd  Pd4  4  0.2469  0.0000  0.7471  1
]