data_[B8Ir4Pd12]
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 [C2/m]
_cell_length_a [12.5009]
_cell_length_b [3.2987]
_cell_length_c [8.4640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [B2IrPd3]
_chemical_formula_sum '[B8 Ir4 Pd12]'
_cell_volume [310.7856]
_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
[
  B  B0  4  0.1105  0.5000  0.4351  1
  B  B1  4  0.1311  0.0000  0.8465  1
  Pd  Pd2  4  0.0612  0.0000  0.2118  1
  Ir  Ir3  4  0.0758  0.5000  0.6786  1
  Pd  Pd4  4  0.1712  0.5000  0.0407  1
  Pd  Pd5  4  0.2201  0.0000  0.5984  1
]