data_[Mg4B4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.7084]
_cell_length_b [5.7565]
_cell_length_c [5.6440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [MgBPd3]
_chemical_formula_sum '[Mg4 B4 Pd12]'
_cell_volume [285.5170]
_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
[
  Mg  Mg0  4  0.1065  0.2968  0.2112  1.0
  B  B1  4  0.3155  0.2531  0.9670  1.0
  Pd  Pd2  4  0.0852  0.2013  0.6842  1.0
  Pd  Pd3  4  0.3439  0.4281  0.6626  1.0
  Pd  Pd4  4  0.3619  0.0566  0.3040  1.0
]