data_[B4Pd2Au4]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.7216]
_cell_length_b [5.7216]
_cell_length_c [4.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [B2PdAu2]
_chemical_formula_sum '[B4 Pd2 Au4]'
_cell_volume [135.6778]
_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  0.1029  0.3971  0.0000  1
  Pd  Pd1  2  0.0000  0.0000  0.0000  1
  Au  Au2  4  0.2066  0.2934  0.5000  1
]