data_MgAl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   4.07
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   98.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Fe
_chemical_formula_sum   'Mg1 Al2 Fe1'
_cell_volume   60.2
_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  Mg3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.38  0.04  0.46  1.0
  Al  Al1  1  0.54  0.04  0.89  1.0
  Fe  Fe2  1  0.58  0.0  0.67  1.0

data_MgAl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.07
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   98.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Fe
_chemical_formula_sum   'Mg1 Al2 Fe1'
_cell_volume   60.2
_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  0.38  0.04  0.46  1.0
  Al  Al2  1  0.54  0.04  0.89  1.0
  Fe  Fe3  1  0.58  0.0  0.67  1.0

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