data_Mg2AlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   2.83
_cell_angle_alpha   99.55
_cell_angle_beta   99.55
_cell_angle_gamma   117.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlNi
_chemical_formula_sum   'Mg2 Al1 Ni1'
_cell_volume   65.35
_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  Mg1  1  0.91  0.24  0.34  1.0
  Mg  Mg2  1  0.91  0.76  0.34  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.72  0.0  0.0  1.0

data_Mg2AlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   117.35
_cell_angle_beta   99.55
_cell_angle_gamma   99.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlNi
_chemical_formula_sum   'Mg2 Al1 Ni1'
_cell_volume   65.35
_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  0.34  0.91  0.24  1.0
  Mg  Mg1  1  0.34  0.91  0.76  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.72  0.0  1.0

Mg Mg Al Ni