data_PrAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAlSi2
_chemical_formula_sum   'Pr2 Al2 Si4'
_cell_volume   169.49
_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  Pr2  1  0.0  0.0  0.03  1.0
  Pr  Pr3  1  0.0  0.0  0.15  1.0
  Al  Al0  1  0.09  0.21  0.64  1.0
  Al  Al1  1  0.0  0.42  0.54  1.0
  Si  Si4  1  0.0  0.42  0.12  1.0
  Si  Si5  1  0.0  0.42  0.97  1.0
  Si  Si6  1  0.09  0.21  0.21  1.0
  Si  Si7  1  0.09  0.21  0.06  1.0

data_PrAlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrAlSi2
_chemical_formula_sum   'Pr2 Al2 Si4'
_cell_volume   169.49
_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  0.0  0.0  0.03  1.0
  Pr  Pr1  1  0.0  0.0  0.15  1.0
  Al  Al2  1  0.0  0.42  0.54  1.0
  Al  Al3  1  0.09  0.21  0.64  1.0
  Si  Si4  1  0.0  0.42  0.12  1.0
  Si  Si5  1  0.0  0.42  0.97  1.0
  Si  Si6  1  0.09  0.21  0.06  1.0
  Si  Si7  1  0.09  0.21  0.21  1.0

Pr Pr Al Al Si Si Si Si
Pr Pr Al Al Si Si Si Si 0 7 o o o 1 6 o o o 2 3 o o o 4 7 o o o 4 6 o o o 4 5 o o - 5 7 o o + 