data_[Cu6P2Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2958]
_cell_length_b [6.3963]
_cell_length_c [9.5016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3PPd6]
_chemical_formula_sum '[Cu6 P2 Pd12]'
_cell_volume [304.3935]
_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
[
  Cu  Cu0  4  0.3310  0.1743  0.7610  1
  Cu  Cu1  2  0.5000  0.0000  0.5000  1
  P  P2  2  0.0000  0.0000  0.0000  1
  Pd  Pd3  4  0.0108  0.0691  0.2472  1
  Pd  Pd4  4  0.1793  0.6721  0.0571  1
  Pd  Pd5  4  0.3903  0.1376  0.0576  1
]