data_[Sc2B4Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3886]
_cell_length_b [10.4467]
_cell_length_c [4.1754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(BPd4)2]
_chemical_formula_sum '[Sc2 B4 Pd16]'
_cell_volume [313.3983]
_cell_formula_units_Z [2]
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  0.5000  1
  B  B1  4  0.0000  0.3277  0.0000  1
  Pd  Pd2  8  0.1919  0.1343  0.0855  1
  Pd  Pd3  4  0.0000  0.2603  0.5000  1
  Pd  Pd4  4  0.1146  0.5000  0.2971  1
]