data_NdMn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   97.84
_cell_angle_beta   97.84
_cell_angle_gamma   136.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMn12
_chemical_formula_sum   'Nd1 Mn12'
_cell_volume   161.12
_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
  Mn  Mn0  1  0.08  0.08  0.17  1.0
  Mn  Mn1  1  0.08  0.08  0.83  1.0
  Mn  Mn2  1  0.15  0.22  0.0  1.0
  Mn  Mn3  1  0.94  0.0  0.33  1.0
  Mn  Mn4  1  0.06  0.0  0.0  1.0
  Mn  Mn5  1  0.0  0.25  0.0  1.0
  Mn  Mn6  1  0.92  0.08  0.17  1.0
  Mn  Mn7  1  0.08  0.92  0.17  1.0
  Mn  Mn8  1  0.0  0.06  0.0  1.0
  Mn  Mn9  1  0.25  0.0  0.0  1.0
  Mn  Mn10  1  0.0  0.94  0.33  1.0
  Mn  Mn11  1  0.22  0.15  0.0  1.0

data_NdMn12
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   11.75
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   111.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NdMn12
_chemical_formula_sum   'Nd2 Mn24'
_cell_volume   322.25
_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
  Mn  Mn1  4  0.0  0.08  0.83  1.0
  Mn  Mn2  4  0.03  0.97  0.67  1.0
  Mn  Mn3  4  0.31  0.47  -0.0  1.0
  Mn  Mn4  4  0.37  0.37  -0.0  1.0
  Mn  Mn5  4  0.47  0.53  -0.0  1.0
  Mn  Mn6  2  0.42  0.5  0.17  1.0
  Mn  Mn7  2  0.42  0.5  0.83  1.0

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