data_MgFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   101.45
_cell_angle_beta   101.45
_cell_angle_gamma   127.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe4
_chemical_formula_sum   'Mg1 Fe4'
_cell_volume   64.54
_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  Mg4  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.4  0.11  0.0  1.0
  Fe  Fe1  1  0.11  0.28  0.0  1.0
  Fe  Fe2  1  0.44  0.73  1.0  1.0
  Fe  Fe3  1  0.73  0.56  1.0  1.0

data_MgFe4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   8.04
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   116.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgFe4
_chemical_formula_sum   'Mg2 Fe8'
_cell_volume   129.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.06  0.5  0.83  1.0
  Fe  Fe2  2  0.11  0.0  0.71  1.0
  Fe  Fe3  2  0.23  0.5  0.29  1.0
  Fe  Fe4  2  0.28  0.0  0.17  1.0

Mg Fe Fe Fe Fe