data_PrMg12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89
_cell_length_b   7.89
_cell_length_c   7.89
_cell_angle_alpha   97.92
_cell_angle_beta   97.92
_cell_angle_gamma   136.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrMg12
_chemical_formula_sum   'Pr1 Mg12'
_cell_volume   314.23
_cell_formula_units_Z   1
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  0.0  1.0
  Mg  Mg1  1  0.41  0.59  0.46  1.0
  Mg  Mg2  1  0.59  0.59  0.54  1.0
  Mg  Mg3  1  0.59  0.59  0.46  1.0
  Mg  Mg4  1  0.59  0.41  0.46  1.0
  Mg  Mg5  1  0.0  0.71  0.0  1.0
  Mg  Mg6  1  0.65  0.0  0.0  1.0
  Mg  Mg7  1  0.71  0.0  0.0  1.0
  Mg  Mg8  1  0.0  0.65  0.0  1.0
  Mg  Mg9  1  0.0  0.2  0.93  1.0
  Mg  Mg10  1  0.98  0.18  0.0  1.0
  Mg  Mg11  1  0.2  0.0  0.93  1.0
  Mg  Mg12  1  0.18  0.98  0.0  1.0

data_PrMg12
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   14.65
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   111.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PrMg12
_chemical_formula_sum   'Pr2 Mg24'
_cell_volume   628.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.0  0.41  0.54  1.0
  Mg  Mg2  4  0.15  0.15  0.0  1.0
  Mg  Mg3  4  0.17  0.17  0.0  1.0
  Mg  Mg4  4  0.4  0.4  0.07  1.0
  Mg  Mg5  4  0.42  0.4  0.0  1.0
  Mg  Mg6  2  0.41  0.0  0.46  1.0
  Mg  Mg7  2  0.41  0.0  0.54  1.0

Pr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg
Pr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 0 9 o o - 0 10 - o o 0 12 o - o 0 11 o o - 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 3 4 o o o 5 8 o o o 6 7 o o o 9 10 - o + 11 12 o - + 