data_Zr3P3Pd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.55
_cell_length_b   3.86
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3P3Pd4
_chemical_formula_sum   'Zr12 P12 Pd16'
_cell_volume   643.85
_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  Zr0  1  0.31  0.96  0.24  1.0
  Zr  Zr1  1  0.24  0.89  0.85  1.0
  Zr  Zr2  1  0.97  0.89  0.28  1.0
  Zr  Zr3  1  0.58  0.96  0.81  1.0
  Zr  Zr4  1  0.48  0.96  0.9  1.0
  Zr  Zr5  1  0.07  0.89  0.18  1.0
  Zr  Zr6  1  0.8  0.89  0.86  1.0
  Zr  Zr7  1  0.75  0.96  0.22  1.0
  Zr  Zr8  1  0.28  0.96  0.94  1.0
  Zr  Zr9  1  0.27  0.89  0.14  1.0
  Zr  Zr10  1  0.54  0.89  0.9  1.0
  Zr  Zr11  1  0.0  0.96  0.18  1.0
  P  P12  1  0.75  0.96  0.82  1.0
  P  P13  1  0.8  0.89  0.26  1.0
  P  P14  1  0.53  0.89  0.86  1.0
  P  P15  1  0.02  0.96  0.22  1.0
  P  P16  1  0.89  0.96  0.41  1.0
  P  P17  1  0.66  0.89  0.67  1.0
  P  P18  1  0.38  0.89  0.37  1.0
  P  P19  1  0.16  0.96  0.71  1.0
  P  P20  1  0.34  0.96  0.92  1.0
  P  P21  1  0.21  0.89  0.16  1.0
  P  P22  1  0.94  0.89  0.96  1.0
  P  P23  1  0.61  0.96  0.12  1.0
  Pd  Pd24  1  0.92  0.96  0.14  1.0
  Pd  Pd25  1  0.63  0.89  0.95  1.0
  Pd  Pd26  1  0.36  0.89  0.18  1.0
  Pd  Pd27  1  0.19  0.96  0.9  1.0
  Pd  Pd28  1  0.41  0.96  0.42  1.0
  Pd  Pd29  1  0.14  0.89  0.67  1.0
  Pd  Pd30  1  0.86  0.89  0.37  1.0
  Pd  Pd31  1  0.69  0.96  0.71  1.0
  Pd  Pd32  1  0.15  0.96  0.22  1.0
  Pd  Pd33  1  0.4  0.89  0.86  1.0
  Pd  Pd34  1  0.13  0.89  0.18  1.0
  Pd  Pd35  1  0.42  0.96  0.9  1.0
  Pd  Pd36  1  0.93  0.96  0.84  1.0
  Pd  Pd37  1  0.62  0.89  0.24  1.0
  Pd  Pd38  1  0.35  0.89  0.88  1.0
  Pd  Pd39  1  0.2  0.96  0.2  1.0

data_Zr3P3Pd4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.86
_cell_length_b   10.08
_cell_length_c   16.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr3P3Pd4
_chemical_formula_sum   'Zr12 P12 Pd16'
_cell_volume   643.85
_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  0.46  0.1  1.0  1.0
  Zr  Zr1  2  0.46  0.14  0.8  1.0
  Zr  Zr2  2  0.46  0.81  0.97  1.0
  Zr  Zr3  2  0.46  0.24  0.69  1.0
  Zr  Zr4  2  0.46  0.82  0.52  1.0
  Zr  Zr5  2  0.46  0.86  0.27  1.0
  P  P6  2  0.46  0.12  0.94  1.0
  P  P7  2  0.46  0.22  0.53  1.0
  P  P8  2  0.46  0.63  0.38  1.0
  P  P9  2  0.46  0.33  0.11  1.0
  P  P10  2  0.46  0.82  0.25  1.0
  P  P11  2  0.46  0.92  0.66  1.0
  Pd  Pd12  2  0.46  0.2  0.35  1.0
  Pd  Pd13  2  0.46  0.63  0.86  1.0
  Pd  Pd14  2  0.46  0.82  0.13  1.0
  Pd  Pd15  2  0.46  0.9  0.36  1.0
  Pd  Pd16  2  0.46  0.14  0.08  1.0
  Pd  Pd17  2  0.46  0.14  0.85  1.0
  Pd  Pd18  2  0.46  0.33  0.59  1.0
  Pd  Pd19  2  0.46  0.84  0.07  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr P P P P P P P P P P P P Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr P P P P P P P P P P P P Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 9 o o o 0 26 o o o 1 27 o o o 1 8 o o o 2 15 + o o 2 11 + o o 2 24 o o o 3 14 o o o 3 10 o o o 3 25 o o o 4 35 o o o 4 14 o o o 5 15 o o o 5 34 o o o 6 12 o o o 7 13 o o o 8 20 o o o 9 21 o o o 10 14 o o o 10 25 o o o 11 15 o o o 11 24 - o o 16 30 o o o 17 31 o o o 18 28 o o o 19 29 o o o 20 38 o o o 21 39 o o o 22 36 o o o 22 24 o o + 23 37 o o o 23 25 o o - 32 34 o o o 33 35 o o o 