data_MgFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   6.45
_cell_angle_alpha   104.14
_cell_angle_beta   104.14
_cell_angle_gamma   28.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe
_chemical_formula_sum   'Mg3 Fe3'
_cell_volume   93.5
_cell_formula_units_Z   3
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  0.42  0.0  0.14  1.0
  Mg  Mg4  1  0.71  0.0  0.43  1.0
  Mg  Mg5  1  0.83  0.0  0.37  1.0
  Fe  Fe0  1  0.56  0.0  0.22  1.0
  Fe  Fe1  1  0.55  0.0  0.07  1.0
  Fe  Fe2  1  0.33  0.0  0.52  1.0

data_MgFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.57
_cell_length_c   6.45
_cell_angle_alpha   104.14
_cell_angle_beta   90.0
_cell_angle_gamma   104.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe
_chemical_formula_sum   'Mg3 Fe3'
_cell_volume   93.5
_cell_formula_units_Z   3
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  0.17  0.63  1.0
  Mg  Mg1  1  0.0  0.29  0.57  1.0
  Mg  Mg2  1  0.0  0.58  0.86  1.0
  Fe  Fe3  1  0.0  0.44  0.78  1.0
  Fe  Fe4  1  0.0  0.45  0.93  1.0
  Fe  Fe5  1  0.0  0.67  0.48  1.0

Mg Mg Mg Fe Fe Fe
Mg Mg Mg Fe Fe Fe 0 4 o o o 0 3 o o o 0 5 o o o 1 2 o o o 1 5 o o o 2 5 + o o 3 4 o o o 3 5 o o o 5 5 + - o 