data_MgAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   150.55
_cell_angle_beta   130.48
_cell_angle_gamma   58.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Ni
_chemical_formula_sum   'Mg1 Al2 Ni1'
_cell_volume   62.64
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.4  0.0  0.82  1.0
  Al  Al1  1  0.0  0.31  1.0  1.0
  Ni  Ni3  1  0.0  0.0  0.82  1.0

data_MgAl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.63
_cell_length_c   5.53
_cell_angle_alpha   114.76
_cell_angle_beta   104.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Ni
_chemical_formula_sum   'Mg1 Al2 Ni1'
_cell_volume   62.64
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.31  0.31  1.0
  Al  Al2  1  0.59  0.18  0.59  1.0
  Ni  Ni3  1  0.18  0.18  0.18  1.0

Mg Al Al Ni