data_Mg2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   4.3
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ni
_chemical_formula_sum   'Mg8 Ni4'
_cell_volume   201.0
_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  0.06  0.08  0.33  1.0
  Mg  Mg1  1  0.47  0.23  0.43  1.0
  Mg  Mg2  1  0.22  0.08  0.78  1.0
  Mg  Mg3  1  0.63  0.23  0.88  1.0
  Mg  Mg4  1  0.84  0.08  0.69  1.0
  Mg  Mg5  1  0.7  0.23  0.59  1.0
  Mg  Mg6  1  1.0  0.08  0.62  1.0
  Mg  Mg7  1  0.85  0.23  0.51  1.0
  Ni  Ni8  1  0.15  0.08  0.29  1.0
  Ni  Ni9  1  0.7  0.23  0.19  1.0
  Ni  Ni10  1  1.0  0.08  0.02  1.0
  Ni  Ni11  1  0.54  0.23  0.91  1.0

data_Mg2Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.3
_cell_length_b   5.69
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg2Ni
_chemical_formula_sum   'Mg8 Ni4'
_cell_volume   201.0
_cell_formula_units_Z   4
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
  Mg  Mg0  2  0.42  0.22  0.72  1.0
  Mg  Mg1  2  0.42  1.0  0.09  1.0
  Mg  Mg2  2  0.42  0.15  0.01  1.0
  Mg  Mg3  2  0.42  0.37  0.17  1.0
  Ni  Ni4  2  0.42  0.3  0.69  1.0
  Ni  Ni5  2  0.42  0.15  0.41  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Ni Ni Ni Ni