data_MnRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRe
_chemical_formula_sum   'Mn4 Re4'
_cell_volume   106.45
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.88  0.88  0.88  1.0
  Mn  Mn1  1  0.49  0.86  0.25  1.0
  Mn  Mn2  1  0.86  0.25  0.49  1.0
  Mn  Mn3  1  0.25  0.49  0.86  1.0
  Re  Re4  1  0.49  0.49  0.49  1.0
  Re  Re5  1  0.88  0.25  0.85  1.0
  Re  Re6  1  0.25  0.85  0.88  1.0
  Re  Re7  1  0.85  0.88  0.25  1.0

data_MnRe
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   MnRe
_chemical_formula_sum   'Mn12 Re12'
_cell_volume   319.35
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Mn  Mn0  9  0.05  0.34  0.2  1.0
  Mn  Mn1  3  0.0  0.0  0.88  1.0
  Re  Re2  9  0.19  0.41  0.66  1.0
  Re  Re3  3  0.0  0.0  0.49  1.0

Mn Mn Mn Mn Re Re Re Re
MnRe crystallizes in the trigonal R3 space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(2) atoms. All Re(1)-Mn(2) bond lengths are 2.11 Å. In the second Re site, Re(2) is bonded in a 3-coordinate geometry to one Mn(1) and two equivalent Mn(2) atoms. The Re(2)-Mn(1) bond length is 1.79 Å. There is one shorter (1.72 Å) and one longer (2.05 Å) Re(2)-Mn(2) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to three equivalent Re(2) atoms. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Re(1) and two equivalent Re(2) atoms.