data_[Be4Pd16Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2615]
_cell_length_b [2.8950]
_cell_length_c [16.8658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BePd4Au]
_chemical_formula_sum '[Be4 Pd16 Au4]'
_cell_volume [354.5494]
_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
[
  Be  Be0  4  0.2106  0.7500  0.5600  1
  Pd  Pd1  4  0.0402  0.7500  0.0654  1
  Pd  Pd2  4  0.0880  0.2500  0.2059  1
  Pd  Pd3  4  0.1045  0.2500  0.6556  1
  Pd  Pd4  4  0.1380  0.2500  0.4568  1
  Au  Au5  4  0.2309  0.2500  0.8220  1
]