data_[B6Ir3Pd3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3044]
_cell_length_b [3.3044]
_cell_length_c [14.6353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [B2IrPd]
_chemical_formula_sum '[B6 Ir3 Pd3]'
_cell_volume [138.3975]
_cell_formula_units_Z [3]
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
[
  B  B0  3  0.0000  0.0000  0.0680  1
  B  B1  3  0.0000  0.0000  0.2481  1
  Pd  Pd2  3  0.0000  0.0000  0.5008  1
  Ir  Ir3  3  0.0000  0.0000  0.6830  1
]