data_Mg2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   6.71
_cell_angle_alpha   108.61
_cell_angle_beta   108.61
_cell_angle_gamma   31.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ni
_chemical_formula_sum   'Mg4 Ni2'
_cell_volume   102.49
_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
  Mg  Mg0  1  0.54  0.0  0.1  1.0
  Mg  Mg1  1  0.12  0.0  0.4  1.0
  Mg  Mg2  1  0.4  0.0  0.93  1.0
  Mg  Mg3  1  0.98  0.0  0.23  1.0
  Ni  Ni4  1  0.81  0.0  0.08  1.0
  Ni  Ni5  1  0.71  0.0  0.26  1.0

data_Mg2Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.01
_cell_length_b   5.58
_cell_length_c   6.71
_cell_angle_alpha   108.61
_cell_angle_beta   90.0
_cell_angle_gamma   105.67
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg2Ni
_chemical_formula_sum   'Mg4 Ni2'
_cell_volume   102.49
_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
  Mg  Mg0  2  0.0  0.22  0.57  1.0
  Mg  Mg1  2  0.0  0.36  0.74  1.0
  Ni  Ni2  2  0.0  0.05  0.41  1.0

Mg Mg Mg Mg Ni Ni
Mg Mg Mg Mg Ni Ni 0 2 o o - 0 5 o o o 1 3 - o o 3 4 o o o 