data_MgFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   4.16
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   102.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe
_chemical_formula_sum   'Mg2 Fe2'
_cell_volume   60.53
_cell_formula_units_Z   2
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  0.82  0.12  0.84  1.0
  Mg  Mg3  1  0.73  0.04  0.45  1.0
  Fe  Fe0  1  0.89  0.12  0.22  1.0
  Fe  Fe1  1  0.66  0.04  0.07  1.0

data_MgFe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.75
_cell_length_b   4.16
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   102.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgFe
_chemical_formula_sum   'Mg2 Fe2'
_cell_volume   60.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.45  0.96  0.31  1.0
  Fe  Fe1  2  0.39  0.96  0.92  1.0

Mg Mg Fe Fe