data_ZrPPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   122.28
_cell_angle_beta   122.28
_cell_angle_gamma   86.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPPd2
_chemical_formula_sum   'Zr1 P1 Pd2'
_cell_volume   65.56
_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  0.0  0.21  0.67  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.21  0.0  0.67  1.0
  Pd  Pd2  1  0.0  0.0  0.35  1.0

data_ZrPPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.58
_cell_angle_alpha   118.86
_cell_angle_beta   118.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPPd2
_chemical_formula_sum   'Zr1 P1 Pd2'
_cell_volume   65.56
_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  0.54  0.21  0.54  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.33  0.0  0.54  1.0
  Pd  Pd3  1  0.65  0.0  0.65  1.0

Zr P Pd Pd