data_Mg2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Fe
_chemical_formula_sum   'Mg8 Fe4'
_cell_volume   222.31
_cell_formula_units_Z   4
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  Mg4  1  0.0  0.0  0.39  1.0
  Mg  Mg5  1  0.0  0.0  0.0  1.0
  Mg  Mg6  1  0.3  0.87  0.59  1.0
  Mg  Mg7  1  0.4  0.81  0.2  1.0
  Mg  Mg8  1  0.7  0.87  0.59  1.0
  Mg  Mg9  1  0.0  0.62  0.59  1.0
  Mg  Mg10  1  0.7  0.06  0.2  1.0
  Mg  Mg11  1  0.0  0.81  0.2  1.0
  Fe  Fe0  1  0.7  0.56  0.78  1.0
  Fe  Fe1  1  0.0  0.12  0.39  1.0
  Fe  Fe2  1  0.0  0.12  0.0  1.0
  Fe  Fe3  1  0.7  0.56  0.4  1.0

data_Mg2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Fe
_chemical_formula_sum   'Mg8 Fe4'
_cell_volume   222.31
_cell_formula_units_Z   4
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
  Mg  Mg1  1  0.0  0.0  0.39  1.0
  Mg  Mg2  1  0.0  0.62  0.59  1.0
  Mg  Mg3  1  0.0  0.81  0.2  1.0
  Mg  Mg4  1  0.3  0.87  0.59  1.0
  Mg  Mg5  1  0.4  0.81  0.2  1.0
  Mg  Mg6  1  0.7  0.87  0.59  1.0
  Mg  Mg7  1  0.7  0.06  0.2  1.0
  Fe  Fe8  1  0.0  0.12  0.0  1.0
  Fe  Fe9  1  0.0  0.12  0.39  1.0
  Fe  Fe10  1  0.7  0.56  0.4  1.0
  Fe  Fe11  1  0.7  0.56  0.78  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Fe Fe Fe Fe