data_Mg2AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.13
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlFe
_chemical_formula_sum   'Mg2 Al1 Fe1'
_cell_volume   67.59
_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  0.46  0.06  0.15  1.0
  Mg  Mg3  1  0.46  0.06  0.47  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.81  1.0

data_Mg2AlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.13
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlFe
_chemical_formula_sum   'Mg2 Al1 Fe1'
_cell_volume   67.59
_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  0.46  0.06  0.15  1.0
  Mg  Mg1  1  0.46  0.06  0.47  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.81  1.0

Mg Mg Al Fe
Mg Mg Al Fe 0 2 o o o 0 2 + o o 0 1 o o o 2 3 o o - 