data_[Mg6B6Pd18]
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 [R-3c]
_cell_length_a [6.0078]
_cell_length_b [6.0078]
_cell_length_c [14.0237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [MgBPd3]
_chemical_formula_sum '[Mg6 B6 Pd18]'
_cell_volume [438.3614]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.2500  1.0
  B  B1  6  0.0000  0.0000  0.0000  1.0
  Pd  Pd2  18  0.0000  0.5448  0.7500  1.0
]