data_ZrPPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   3.86
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPPd
_chemical_formula_sum   'Zr4 P4 Pd4'
_cell_volume   194.19
_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
  Zr  Zr8  1  0.09  0.96  0.17  1.0
  Zr  Zr9  1  0.21  0.89  0.36  1.0
  Zr  Zr10  1  0.51  0.89  0.45  1.0
  Zr  Zr11  1  0.4  0.96  0.26  1.0
  P  P0  1  0.89  0.96  0.96  1.0
  P  P1  1  0.02  0.89  0.77  1.0
  P  P2  1  0.71  0.89  0.65  1.0
  P  P3  1  0.59  0.96  0.85  1.0
  Pd  Pd4  1  0.31  0.96  0.46  1.0
  Pd  Pd5  1  1.0  0.89  0.27  1.0
  Pd  Pd6  1  0.3  0.89  0.16  1.0
  Pd  Pd7  1  0.61  0.96  0.35  1.0

data_ZrPPd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.86
_cell_length_b   6.61
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrPPd
_chemical_formula_sum   'Zr4 P4 Pd4'
_cell_volume   194.19
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.04  0.59  0.45  1.0
  Zr  Zr1  2  0.04  0.29  0.36  1.0
  P  P2  2  0.04  0.79  0.04  1.0
  P  P3  2  0.04  0.09  0.15  1.0
  Pd  Pd4  2  0.04  0.81  0.54  1.0
  Pd  Pd5  2  0.04  0.5  0.65  1.0

Zr Zr Zr Zr P P P P Pd Pd Pd Pd
Zr Zr Zr Zr P P P P Pd Pd Pd Pd 0 9 - o o 0 4 - o - 1 8 o o o 2 11 o o o 2 6 o o o 3 10 o o o 4 5 + o o 6 7 o o o 