data_CoMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoMo2
_chemical_formula_sum   'Co2 Mo4'
_cell_volume   92.45
_cell_formula_units_Z   2
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
  Co  Co0  1  0.79  0.79  0.79  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.49  0.69  0.69  1.0
  Mo  Mo3  1  0.69  0.49  0.69  1.0
  Mo  Mo4  1  0.69  0.69  0.49  1.0
  Mo  Mo5  1  0.49  0.49  0.49  1.0

data_CoMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoMo2
_chemical_formula_sum   'Co6 Mo12'
_cell_volume   277.35
_cell_formula_units_Z   6
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
  Co  Co0  3  0.0  0.0  0.0  1.0
  Co  Co1  3  0.0  0.0  0.21  1.0
  Mo  Mo2  9  0.14  0.07  0.38  1.0
  Mo  Mo3  3  0.0  0.0  0.51  1.0

Co Co Mo Mo Mo Mo
Mo2Co crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one Mo(2), two equivalent Mo(1), one Co(2), and two equivalent Co(1) atoms. The Mo(1)-Mo(2) bond length is 1.81 Å. Both Mo(1)-Mo(1) bond lengths are 1.04 Å. The Mo(1)-Co(2) bond length is 2.39 Å. There is one shorter (2.21 Å) and one longer (3.08 Å) Mo(1)-Co(1) bond length. In the second Mo site, Mo(2) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Co(1), and three equivalent Co(2) atoms. All Mo(2)-Co(1) bond lengths are 2.95 Å. All Mo(2)-Co(2) bond lengths are 3.49 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 10-coordinate geometry to three equivalent Mo(2), six equivalent Mo(1), and one Co(2) atom. The Co(1)-Co(2) bond length is 2.56 Å. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), and one Co(1) atom.