The material structure described by Mo3Re crystallizes in the trigonal R-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Re(1) atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with twelve equivalent Mo(1)Re3Mo9 cuboctahedra, edges with six equivalent Mo(2)Mo12 cuboctahedra, edges with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with twelve equivalent Mo(1)Re3Mo9 cuboctahedra, faces with six equivalent Mo(2)Mo12 cuboctahedra, faces with six equivalent Mo(1)Re3Mo9 cuboctahedra, and faces with six equivalent Re(1)Re6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to six equivalent Mo(1) and six equivalent Mo(2) atoms to form MoMo12 cuboctahedra that share corners with six equivalent Mo(2)Mo12 cuboctahedra, corners with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with six equivalent Mo(2)Mo12 cuboctahedra, edges with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with twelve equivalent Mo(1)Re3Mo9 cuboctahedra, faces with six equivalent Mo(2)Mo12 cuboctahedra, and faces with twelve equivalent Mo(1)Re3Mo9 cuboctahedra. Re(1) is bonded to six equivalent Mo(1) and six equivalent Re(1) atoms to form ReRe6Mo6 cuboctahedra that share corners with six equivalent Mo(2)Mo12 cuboctahedra, corners with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with six equivalent Mo(2)Mo12 cuboctahedra, edges with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with twelve equivalent Mo(1)Re3Mo9 cuboctahedra, faces with six equivalent Re(1)Re6Mo6 cuboctahedra, and faces with twelve equivalent Mo(1)Re3Mo9 cuboctahedra. is represented by the CIF file [CIF]
data_ReMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.383
_cell_length_b   9.383
_cell_length_c   9.383
_cell_angle_alpha   17.247
_cell_angle_beta   17.247
_cell_angle_gamma   17.247
_symmetry_Int_Tables_number   1
_cell_volume   63.357
_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
  Re  Re0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.252  0.252  0.252  1.0
  Mo  Mo2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.748  0.748  0.748  1.0
[/CIF]
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The material structure described by Mo3Re crystallizes in the trigonal R-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Re(1) atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with twelve equivalent Mo(1)Re3Mo9 cuboctahedra, edges with six equivalent Mo(2)Mo12 cuboctahedra, edges with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with twelve equivalent Mo(1)Re3Mo9 cuboctahedra, faces with six equivalent Mo(2)Mo12 cuboctahedra, faces with six equivalent Mo(1)Re3Mo9 cuboctahedra, and faces with six equivalent Re(1)Re6Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to six equivalent Mo(1) and six equivalent Mo(2) atoms to form MoMo12 cuboctahedra that share corners with six equivalent Mo(2)Mo12 cuboctahedra, corners with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with six equivalent Mo(2)Mo12 cuboctahedra, edges with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with twelve equivalent Mo(1)Re3Mo9 cuboctahedra, faces with six equivalent Mo(2)Mo12 cuboctahedra, and faces with twelve equivalent Mo(1)Re3Mo9 cuboctahedra. Re(1) is bonded to six equivalent Mo(1) and six equivalent Re(1) atoms to form ReRe6Mo6 cuboctahedra that share corners with six equivalent Mo(2)Mo12 cuboctahedra, corners with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with six equivalent Mo(2)Mo12 cuboctahedra, edges with six equivalent Re(1)Re6Mo6 cuboctahedra, edges with twelve equivalent Mo(1)Re3Mo9 cuboctahedra, faces with six equivalent Re(1)Re6Mo6 cuboctahedra, and faces with twelve equivalent Mo(1)Re3Mo9 cuboctahedra. is represented by the CIF file [CIF]
data_ReMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.383
_cell_length_b   9.383
_cell_length_c   9.383
_cell_angle_alpha   17.247
_cell_angle_beta   17.247
_cell_angle_gamma   17.247
_symmetry_Int_Tables_number   1
_cell_volume   63.357
_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
  Re  Re0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.252  0.252  0.252  1.0
  Mo  Mo2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.748  0.748  0.748  1.0
[/CIF]
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