data_MgZnFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnFe4
_chemical_formula_sum   'Mg1 Zn1 Fe4'
_cell_volume   78.89
_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
  Zn  Zn5  1  0.7  0.7  0.7  1.0
  Fe  Fe0  1  0.55  0.55  0.25  1.0
  Fe  Fe1  1  0.55  0.25  0.55  1.0
  Fe  Fe2  1  0.25  0.55  0.55  1.0
  Fe  Fe3  1  0.25  0.25  0.25  1.0

data_MgZnFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZnFe4
_chemical_formula_sum   'Mg3 Zn3 Fe12'
_cell_volume   236.68
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.3  1.0
  Fe  Fe2  9  0.2  0.1  0.55  1.0
  Fe  Fe3  3  0.0  0.0  0.75  1.0

Mg Zn Fe Fe Fe Fe
MgFe4Zn crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 16-coordinate geometry to four equivalent Fe(2), nine equivalent Fe(1), and three equivalent Zn(1) atoms. There are three shorter (2.93 Å) and one longer (2.99 Å) Mg(1)-Fe(2) bond length. There are six shorter (2.85 Å) and three longer (3.17 Å) Mg(1)-Fe(1) bond lengths. All Mg(1)-Zn(1) bond lengths are 2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 16-coordinate geometry to four equivalent Mg(1), nine equivalent Fe(1), and three equivalent Zn(1) atoms. There are three shorter (2.51 Å) and six longer (2.92 Å) Fe(2)-Fe(1) bond lengths. All Fe(2)-Zn(1) bond lengths are 3.09 Å. In the second Fe site, Fe(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1), two equivalent Fe(1), three equivalent Fe(2), and one Zn(1) atom. Both Fe(1)-Fe(1) bond lengths are 1.45 Å. The Fe(1)-Zn(1) bond length is 2.19 Å. Zn(1) is bonded in a 3-coordinate geometry to three equivalent Mg(1), three equivalent Fe(1), and three equivalent Fe(2) atoms.