data_Nd2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   155.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Mg
_chemical_formula_sum   'Nd4 Mg2'
_cell_volume   189.84
_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
  Nd  Nd0  1  0.91  0.76  0.23  1.0
  Nd  Nd1  1  0.91  0.78  0.23  1.0
  Nd  Nd2  1  0.91  0.24  0.41  1.0
  Nd  Nd3  1  0.91  0.22  0.41  1.0
  Mg  Mg4  1  0.91  0.8  0.23  1.0
  Mg  Mg5  1  0.91  0.2  0.41  1.0

data_Nd2Mg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.83
_cell_length_b   5.65
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   102.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nd2Mg
_chemical_formula_sum   'Nd4 Mg2'
_cell_volume   189.84
_cell_formula_units_Z   2
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
  Nd  Nd0  2  0.22  0.41  0.22  1.0
  Nd  Nd1  2  0.24  0.41  0.24  1.0
  Mg  Mg2  2  0.2  0.41  0.2  1.0

Nd Nd Nd Nd Mg Mg
Nd Nd Nd Nd Mg Mg 0 1 o o o 1 4 o o o 2 3 o o o 3 5 o o o 