data_Mg2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.51
_cell_length_b   12.51
_cell_length_c   12.51
_cell_angle_alpha   161.67
_cell_angle_beta   161.67
_cell_angle_gamma   26.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ni
_chemical_formula_sum   'Mg8 Ni4'
_cell_volume   193.41
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.99  0.0  0.18  1.0
  Mg  Mg1  1  0.99  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.0  0.28  1.0
  Mg  Mg3  1  0.0  0.0  0.09  1.0
  Mg  Mg4  1  0.99  0.0  0.21  1.0
  Mg  Mg5  1  0.99  0.0  0.97  1.0
  Mg  Mg6  1  0.0  0.0  0.3  1.0
  Mg  Mg7  1  0.0  0.0  0.06  1.0
  Ni  Ni8  1  0.0  0.99  0.98  1.0
  Ni  Ni9  1  0.0  0.99  0.21  1.0
  Ni  Ni10  1  0.0  0.0  0.25  1.0
  Ni  Ni11  1  0.0  0.0  0.11  1.0

data_Mg2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   12.51
_cell_angle_alpha   90.0
_cell_angle_beta   103.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2Ni
_chemical_formula_sum   'Mg16 Ni8'
_cell_volume   386.82
_cell_formula_units_Z   8
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
  Mg  Mg0  2  0.0  0.0  0.78  1.0
  Mg  Mg1  2  0.0  0.0  0.81  1.0
  Mg  Mg2  2  0.0  0.0  0.99  1.0
  Mg  Mg3  2  0.0  0.0  0.02  1.0
  Mg  Mg4  2  0.0  0.0  0.7  1.0
  Mg  Mg5  2  0.0  0.0  0.72  1.0
  Mg  Mg6  2  0.0  0.0  0.91  1.0
  Mg  Mg7  2  0.0  0.0  0.94  1.0
  Ni  Ni8  2  0.0  0.0  0.01  1.0
  Ni  Ni9  2  0.0  0.0  0.79  1.0
  Ni  Ni10  2  0.0  0.0  0.75  1.0
  Ni  Ni11  2  0.0  0.0  0.89  1.0

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