data_NdMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMg2
_chemical_formula_sum   'Nd2 Mg4'
_cell_volume   219.97
_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  Nd4  1  0.0  0.0  0.0  1.0
  Nd  Nd5  1  0.15  0.15  0.77  1.0
  Mg  Mg0  1  0.13  0.13  0.0  1.0
  Mg  Mg1  1  0.17  0.17  0.0  1.0
  Mg  Mg2  1  0.28  0.02  0.77  1.0
  Mg  Mg3  1  0.02  0.28  0.77  1.0

data_NdMg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.91
_cell_length_b   8.91
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NdMg2
_chemical_formula_sum   'Nd4 Mg8'
_cell_volume   439.93
_cell_formula_units_Z   4
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
  Nd  Nd1  2  0.15  0.0  0.77  1.0
  Mg  Mg2  4  0.15  0.13  0.77  1.0
  Mg  Mg3  2  0.13  0.0  0.0  1.0
  Mg  Mg4  2  0.17  0.0  0.0  1.0

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