The crystal structure described by MoRe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Re(2) and eight equivalent Re(1) atoms to form MoRe12 cuboctahedra that share corners with four equivalent Mo(1)Re12 cuboctahedra, corners with eight equivalent Re(2)Re8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Re12 cuboctahedra, edges with sixteen equivalent Re(1)Re8Mo4 cuboctahedra, faces with four equivalent Mo(1)Re12 cuboctahedra, faces with six equivalent Re(2)Re8Mo4 cuboctahedra, and faces with eight equivalent Re(1)Re8Mo4 cuboctahedra. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to four equivalent Mo(1), four equivalent Re(1), and four equivalent Re(2) atoms to form ReRe8Mo4 cuboctahedra that share corners with twelve equivalent Re(1)Re8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Re12 cuboctahedra, edges with eight equivalent Re(1)Re8Mo4 cuboctahedra, edges with eight equivalent Re(2)Re8Mo4 cuboctahedra, faces with four equivalent Mo(1)Re12 cuboctahedra, faces with four equivalent Re(2)Re8Mo4 cuboctahedra, and faces with ten equivalent Re(1)Re8Mo4 cuboctahedra. In the second Re site, Re(2) is bonded to four equivalent Mo(1) and eight equivalent Re(1) atoms to form ReRe8Mo4 cuboctahedra that share corners with four equivalent Re(2)Re8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Re12 cuboctahedra, edges with eight equivalent Re(2)Re8Mo4 cuboctahedra, edges with sixteen equivalent Re(1)Re8Mo4 cuboctahedra, faces with four equivalent Re(2)Re8Mo4 cuboctahedra, faces with six equivalent Mo(1)Re12 cuboctahedra, and faces with eight equivalent Re(1)Re8Mo4 cuboctahedra. is represented by the CIF card [CIF]
data_Re3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.821
_cell_length_b   4.821
_cell_length_c   4.821
_cell_angle_alpha   131.601
_cell_angle_beta   131.601
_cell_angle_gamma   70.859
_symmetry_Int_Tables_number   1
_cell_volume   61.362
_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  0.750  0.250  0.500  1.0
  Re  Re1  1  0.250  0.750  0.500  1.0
  Re  Re2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by MoRe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Re(2) and eight equivalent Re(1) atoms to form MoRe12 cuboctahedra that share corners with four equivalent Mo(1)Re12 cuboctahedra, corners with eight equivalent Re(2)Re8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Re12 cuboctahedra, edges with sixteen equivalent Re(1)Re8Mo4 cuboctahedra, faces with four equivalent Mo(1)Re12 cuboctahedra, faces with six equivalent Re(2)Re8Mo4 cuboctahedra, and faces with eight equivalent Re(1)Re8Mo4 cuboctahedra. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to four equivalent Mo(1), four equivalent Re(1), and four equivalent Re(2) atoms to form ReRe8Mo4 cuboctahedra that share corners with twelve equivalent Re(1)Re8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Re12 cuboctahedra, edges with eight equivalent Re(1)Re8Mo4 cuboctahedra, edges with eight equivalent Re(2)Re8Mo4 cuboctahedra, faces with four equivalent Mo(1)Re12 cuboctahedra, faces with four equivalent Re(2)Re8Mo4 cuboctahedra, and faces with ten equivalent Re(1)Re8Mo4 cuboctahedra. In the second Re site, Re(2) is bonded to four equivalent Mo(1) and eight equivalent Re(1) atoms to form ReRe8Mo4 cuboctahedra that share corners with four equivalent Re(2)Re8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Re12 cuboctahedra, edges with eight equivalent Re(2)Re8Mo4 cuboctahedra, edges with sixteen equivalent Re(1)Re8Mo4 cuboctahedra, faces with four equivalent Re(2)Re8Mo4 cuboctahedra, faces with six equivalent Mo(1)Re12 cuboctahedra, and faces with eight equivalent Re(1)Re8Mo4 cuboctahedra. is represented by the CIF card [CIF]
data_Re3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.821
_cell_length_b   4.821
_cell_length_c   4.821
_cell_angle_alpha   131.601
_cell_angle_beta   131.601
_cell_angle_gamma   70.859
_symmetry_Int_Tables_number   1
_cell_volume   61.362
_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  0.750  0.250  0.500  1.0
  Re  Re1  1  0.250  0.750  0.500  1.0
  Re  Re2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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