data_Mg5Fe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91
_cell_length_b   7.91
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Fe4
_chemical_formula_sum   'Mg10 Fe8'
_cell_volume   295.38
_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  Mg8  1  0.54  0.4  0.08  1.0
  Mg  Mg9  1  0.84  0.0  0.08  1.0
  Mg  Mg10  1  0.58  0.46  0.08  1.0
  Mg  Mg11  1  0.42  0.46  0.36  1.0
  Mg  Mg12  1  0.08  0.0  0.36  1.0
  Mg  Mg13  1  0.46  0.4  0.36  1.0
  Mg  Mg14  1  0.0  0.57  0.72  1.0
  Mg  Mg15  1  0.96  0.28  0.0  1.0
  Mg  Mg16  1  0.96  0.28  0.72  1.0
  Mg  Mg17  1  0.0  0.57  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.72  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.08  0.87  0.08  1.0
  Fe  Fe3  1  0.76  0.0  0.08  1.0
  Fe  Fe4  1  0.12  0.99  0.08  1.0
  Fe  Fe5  1  0.88  0.99  0.36  1.0
  Fe  Fe6  1  0.16  0.0  0.36  1.0
  Fe  Fe7  1  0.92  0.87  0.36  1.0

data_Mg5Fe4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.45
_cell_length_b   7.91
_cell_length_c   7.91
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Fe4
_chemical_formula_sum   'Mg10 Fe8'
_cell_volume   295.38
_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  Mg0  1  0.0  0.0  0.57  1.0
  Mg  Mg1  1  0.0  0.96  0.28  1.0
  Mg  Mg2  1  0.08  0.54  0.4  1.0
  Mg  Mg3  1  0.08  0.58  0.46  1.0
  Mg  Mg4  1  0.08  0.84  0.0  1.0
  Mg  Mg5  1  0.36  0.08  0.0  1.0
  Mg  Mg6  1  0.36  0.42  0.46  1.0
  Mg  Mg7  1  0.36  0.46  0.4  1.0
  Mg  Mg8  1  0.72  0.0  0.57  1.0
  Mg  Mg9  1  0.72  0.96  0.28  1.0
  Fe  Fe10  1  0.0  0.0  0.0  1.0
  Fe  Fe11  1  0.08  0.08  0.87  1.0
  Fe  Fe12  1  0.08  0.12  0.99  1.0
  Fe  Fe13  1  0.08  0.76  0.0  1.0
  Fe  Fe14  1  0.36  0.16  0.0  1.0
  Fe  Fe15  1  0.36  0.88  0.99  1.0
  Fe  Fe16  1  0.36  0.92  0.87  1.0
  Fe  Fe17  1  0.72  0.0  0.0  1.0

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