data_NdMg2Ni9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35
_cell_length_b   8.35
_cell_length_c   8.35
_cell_angle_alpha   33.87
_cell_angle_beta   33.87
_cell_angle_gamma   33.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMg2Ni9
_chemical_formula_sum   'Nd1 Mg2 Ni9'
_cell_volume   160.88
_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  Nd2  1  0.0  0.0  0.79  1.0
  Mg  Mg0  1  0.0  0.0  0.36  1.0
  Mg  Mg1  1  0.0  0.0  0.22  1.0
  Ni  Ni3  1  0.0  0.0  0.92  1.0
  Ni  Ni4  1  0.0  0.39  0.64  1.0
  Ni  Ni5  1  0.21  0.3  0.64  1.0
  Ni  Ni6  1  0.79  0.3  0.64  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0
  Ni  Ni8  1  0.21  0.7  0.94  1.0
  Ni  Ni9  1  0.79  0.7  0.94  1.0
  Ni  Ni10  1  0.0  0.61  0.94  1.0
  Ni  Ni11  1  0.0  0.0  0.66  1.0

data_NdMg2Ni9
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   8.35
_cell_angle_alpha   73.06
_cell_angle_beta   73.06
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMg2Ni9
_chemical_formula_sum   'Nd1 Mg2 Ni9'
_cell_volume   160.88
_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  Nd0  1  0.0  0.21  0.79  1.0
  Mg  Mg1  1  0.0  0.64  0.36  1.0
  Mg  Mg2  1  0.0  0.78  0.22  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.0  0.08  0.92  1.0
  Ni  Ni5  1  0.0  0.34  0.66  1.0
  Ni  Ni6  1  0.3  0.06  0.84  1.0
  Ni  Ni7  1  0.3  0.06  0.43  1.0
  Ni  Ni8  1  0.39  0.06  0.55  1.0
  Ni  Ni9  1  0.61  0.36  0.03  1.0
  Ni  Ni10  1  0.7  0.36  0.15  1.0
  Ni  Ni11  1  0.7  0.36  0.74  1.0

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