data_[Mn16B16Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.4693]
_cell_length_b [9.9513]
_cell_length_c [6.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [MnBPd]
_chemical_formula_sum '[Mn16 B16 Pd16]'
_cell_volume [554.8052]
_cell_formula_units_Z [16]
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
[
  Mn  Mn0  16  0.0255  0.1279  0.7490  1
  B  B1  16  0.0570  0.2271  0.0290  1
  Pd  Pd2  16  0.0821  0.1246  0.3331  1
]