data_MgNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   147.41
_cell_angle_beta   131.0
_cell_angle_gamma   60.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi
_chemical_formula_sum   'Mg2 Ni2'
_cell_volume   57.48
_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  0.47  0.92  0.55  1.0
  Mg  Mg1  1  0.0  0.25  0.98  1.0
  Ni  Ni2  1  0.0  0.08  0.24  1.0
  Ni  Ni3  1  0.47  0.08  0.28  1.0

data_MgNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.93
_cell_length_b   4.33
_cell_length_c   5.23
_cell_angle_alpha   114.5
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgNi
_chemical_formula_sum   'Mg2 Ni2'
_cell_volume   57.48
_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  0.45  0.05  0.78  1.0
  Ni  Ni1  2  0.29  0.52  0.79  1.0

Mg Mg Ni Ni
Mg Mg Ni Ni 0 3 o + o 0 2 o + o 0 2 + + + 0 1 + + o 1 3 - o o 1 3 o o + 1 2 o o + 2 3 o o o 