data_[B4Pd2Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.1497]
_cell_length_b [6.1497]
_cell_length_c [2.8896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [B2PdRu2]
_chemical_formula_sum '[B4 Pd2 Ru4]'
_cell_volume [109.2797]
_cell_formula_units_Z [2]
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  0.1268  0.3732  0.0000  1
  Ru  Ru1  4  0.1567  0.6567  0.5000  1
  Pd  Pd2  2  0.0000  0.0000  0.0000  1
]