data_NdMg12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   7.84
_cell_length_c   7.84
_cell_angle_alpha   98.18
_cell_angle_beta   98.18
_cell_angle_gamma   135.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMg12
_chemical_formula_sum   'Nd1 Mg12'
_cell_volume   312.4
_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
  Nd  Nd12  1  0.0  0.0  0.0  1.0
  Mg  Mg0  1  0.96  0.14  0.0  1.0
  Mg  Mg1  1  0.0  0.18  0.96  1.0
  Mg  Mg2  1  0.67  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.61  0.0  1.0
  Mg  Mg4  1  0.43  0.57  0.48  1.0
  Mg  Mg5  1  0.57  0.43  0.48  1.0
  Mg  Mg6  1  0.0  0.67  0.0  1.0
  Mg  Mg7  1  0.61  0.0  0.0  1.0
  Mg  Mg8  1  0.14  0.96  0.0  1.0
  Mg  Mg9  1  0.18  0.0  0.96  1.0
  Mg  Mg10  1  0.57  0.57  0.48  1.0
  Mg  Mg11  1  0.57  0.57  0.52  1.0

data_NdMg12
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.92
_cell_length_b   14.53
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   112.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NdMg12
_chemical_formula_sum   'Nd2 Mg24'
_cell_volume   624.81
_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
  Nd  Nd0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.17  0.17  0.0  1.0
  Mg  Mg2  4  0.2  0.2  0.0  1.0
  Mg  Mg3  4  0.37  0.41  0.96  1.0
  Mg  Mg4  4  0.45  0.41  0.0  1.0
  Mg  Mg5  4  0.48  0.43  0.48  1.0
  Mg  Mg6  2  0.41  0.5  0.48  1.0
  Mg  Mg7  2  0.45  0.5  0.52  1.0

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