data_[Cu4B4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.0547]
_cell_length_b [11.3268]
_cell_length_c [3.0281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CuBPd3]
_chemical_formula_sum '[Cu4 B4 Pd12]'
_cell_volume [276.2706]
_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
[
  Cu  Cu0  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  2  0.0000  0.5000  0.5000  1.0
  B  B2  4  0.2500  0.2500  0.0000  1.0
  Pd  Pd3  8  0.2076  0.1237  0.5000  1.0
  Pd  Pd4  4  0.0000  0.3091  0.0000  1.0
]