data_[Mg1Al1Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.6683]
_cell_length_b [4.2241]
_cell_length_c [5.0203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgAlFe2]
_chemical_formula_sum '[Mg1 Al1 Fe2]'
_cell_volume [55.7576]
_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  0.4872  0.0000  0.4735  1
  Al  Al1  1  0.2516  0.5000  0.7900  1
  Fe  Fe2  1  0.8308  0.5000  0.2405  1
  Fe  Fe3  1  0.9305  0.0000  0.9959  1
]