data_PrAl4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   150.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAl4Ni
_chemical_formula_sum   'Pr2 Al8 Ni2'
_cell_volume   217.24
_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
  Pr  Pr0  1  0.08  0.82  0.93  1.0
  Pr  Pr1  1  0.08  0.18  0.64  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.0  0.0  0.29  1.0
  Al  Al4  1  0.08  0.78  0.93  1.0
  Al  Al5  1  0.08  0.22  0.64  1.0
  Al  Al6  1  0.08  0.89  0.23  1.0
  Al  Al7  1  0.08  0.11  0.34  1.0
  Al  Al8  1  0.08  0.89  0.63  1.0
  Al  Al9  1  0.08  0.11  0.94  1.0
  Ni  Ni10  1  0.08  0.46  0.93  1.0
  Ni  Ni11  1  0.08  0.54  0.64  1.0

data_PrAl4Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   6.57
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   104.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAl4Ni
_chemical_formula_sum   'Pr2 Al8 Ni2'
_cell_volume   217.24
_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
  Pr  Pr0  1  0.18  0.36  0.1  1.0
  Pr  Pr1  1  0.82  0.07  0.73  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.0  0.71  0.0  1.0
  Al  Al4  1  0.11  0.06  0.03  1.0
  Al  Al5  1  0.11  0.66  0.03  1.0
  Al  Al6  1  0.22  0.36  0.14  1.0
  Al  Al7  1  0.78  0.07  0.69  1.0
  Al  Al8  1  0.89  0.37  0.8  1.0
  Al  Al9  1  0.89  0.77  0.8  1.0
  Ni  Ni10  1  0.46  0.07  0.38  1.0
  Ni  Ni11  1  0.54  0.36  0.46  1.0

Pr Pr Al Al Al Al Al Al Al Al Ni Ni
Pr Pr Al Al Al Al Al Al Al Al Ni Ni 0 4 o o o 0 8 o o o 1 5 o o o 1 8 o - o 2 9 o o - 3 7 o o o 3 6 o - o 4 8 o o o 6 8 o o o 7 8 o - o 10 11 o o o 