data_MgFeRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeRe4
_chemical_formula_sum   'Mg1 Fe1 Re4'
_cell_volume   96.87
_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  Mg1  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.47  0.47  0.47  1.0
  Re  Re2  1  0.56  0.56  0.73  1.0
  Re  Re3  1  0.56  0.73  0.56  1.0
  Re  Re4  1  0.73  0.56  0.56  1.0
  Re  Re5  1  0.73  0.73  0.73  1.0

data_MgFeRe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgFeRe4
_chemical_formula_sum   'Mg3 Fe3 Re12'
_cell_volume   290.6
_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
  Fe  Fe1  3  0.0  0.0  0.53  1.0
  Re  Re2  9  0.06  0.12  0.38  1.0
  Re  Re3  3  0.0  0.0  0.27  1.0

Mg Fe Re Re Re Re
Mg Fe Re Re Re Re 0 5 - - - 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 3 - - o 0 3 o - - 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
MgRe4Fe crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 13-coordinate geometry to four equivalent Re(2), six equivalent Re(1), and three equivalent Fe(1) atoms. There are three shorter (3.09 Å) and one longer (3.38 Å) Mg(1)-Re(2) bond length. All Mg(1)-Re(1) bond lengths are 2.83 Å. All Mg(1)-Fe(1) bond lengths are 3.43 Å. There are two inequivalent Re sites. In the first Re site, Re(2) is bonded in a 10-coordinate geometry to four equivalent Mg(1), three equivalent Re(1), and three equivalent Fe(1) atoms. All Re(2)-Re(1) bond lengths are 1.56 Å. All Re(2)-Fe(1) bond lengths are 3.10 Å. In the second Re site, Re(1) is bonded in a 2-coordinate geometry to two equivalent Mg(1), one Re(2), two equivalent Re(1), and two equivalent Fe(1) atoms. Both Re(1)-Re(1) bond lengths are 0.90 Å. There is one shorter (1.94 Å) and one longer (3.39 Å) Re(1)-Fe(1) bond length. Fe(1) is bonded in a 12-coordinate geometry to three equivalent Mg(1), three equivalent Re(2), and six equivalent Re(1) atoms.