data_CuMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.09
_cell_angle_alpha   95.09
_cell_angle_beta   95.09
_cell_angle_gamma   31.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMo3
_chemical_formula_sum   'Cu1 Mo3'
_cell_volume   60.7
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.72  0.0  0.22  1.0
  Mo  Mo2  1  0.38  0.0  0.53  1.0
  Mo  Mo3  1  0.03  0.0  0.85  1.0

data_CuMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   4.79
_cell_length_c   5.09
_cell_angle_alpha   95.09
_cell_angle_beta   90.0
_cell_angle_gamma   105.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMo3
_chemical_formula_sum   'Cu1 Mo3'
_cell_volume   60.7
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.28  0.78  1.0
  Mo  Mo2  1  0.0  0.62  0.47  1.0
  Mo  Mo3  1  0.0  0.97  0.15  1.0

Cu Mo Mo Mo
Cu Mo Mo Mo 0 3 o o - 0 1 - o o 1 2 o o o 2 3 o o o 2 2 + - o 
Mo3Cu crystallizes in the triclinic P1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to one Mo(2) and one Cu(1) atom. The Mo(1)-Mo(2) bond length is 2.41 Å. The Mo(1)-Cu(1) bond length is 1.80 Å. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Cu(1) atom. The Mo(2)-Mo(3) bond length is 2.41 Å. Both Mo(2)-Mo(2) bond lengths are 2.60 Å. The Mo(2)-Cu(1) bond length is 3.12 Å. In the third Mo site, Mo(3) is bonded in a single-bond geometry to one Mo(2) and one Cu(1) atom. The Mo(3)-Cu(1) bond length is 0.79 Å. Cu(1) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Mo(3) atom.