data_ZrCuPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.92
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuPd2
_chemical_formula_sum   'Zr1 Cu1 Pd2'
_cell_volume   64.79
_cell_formula_units_Z   1
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
  Zr  Zr3  1  0.95  0.0  0.12  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.96  0.12  1.0
  Pd  Pd2  1  0.95  0.96  0.0  1.0

data_ZrCuPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.92
_cell_length_c   4.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuPd2
_chemical_formula_sum   'Zr1 Cu1 Pd2'
_cell_volume   64.79
_cell_formula_units_Z   1
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
  Zr  Zr0  1  0.95  0.0  0.12  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.96  0.12  1.0
  Pd  Pd3  1  0.95  0.96  0.0  1.0

Zr Cu Pd Pd
Zr Cu Pd Pd 0 2 + - o 1 3 - - o 