data_PrNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   4.66
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNiSn
_chemical_formula_sum   'Pr4 Ni4 Sn4'
_cell_volume   266.32
_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
  Pr  Pr4  1  0.02  0.17  0.18  1.0
  Pr  Pr5  1  0.2  0.17  0.05  1.0
  Pr  Pr6  1  0.43  0.5  0.44  1.0
  Pr  Pr7  1  0.61  0.5  0.3  1.0
  Ni  Ni0  1  0.37  0.5  0.32  1.0
  Ni  Ni1  1  0.18  0.5  0.91  1.0
  Ni  Ni2  1  0.45  0.17  0.58  1.0
  Ni  Ni3  1  0.26  0.17  0.16  1.0
  Sn  Sn8  1  0.24  0.5  0.47  1.0
  Sn  Sn9  1  0.42  0.5  0.76  1.0
  Sn  Sn10  1  0.21  0.17  0.73  1.0
  Sn  Sn11  1  0.39  0.17  0.02  1.0

data_PrNiSn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.66
_cell_length_b   7.49
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PrNiSn
_chemical_formula_sum   'Pr4 Ni4 Sn4'
_cell_volume   266.32
_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
  Pr  Pr0  2  0.17  0.06  0.3  1.0
  Pr  Pr1  2  0.17  0.2  0.11  1.0
  Ni  Ni2  2  0.17  0.08  0.05  1.0
  Ni  Ni3  2  0.17  0.66  0.87  1.0
  Sn  Sn4  2  0.17  0.23  0.92  1.0
  Sn  Sn5  2  0.17  0.52  0.11  1.0

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