data_Sc2CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.25
_cell_angle_alpha   104.36
_cell_angle_beta   104.36
_cell_angle_gamma   36.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuMo
_chemical_formula_sum   'Sc2 Cu1 Mo1'
_cell_volume   71.28
_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
  Sc  Sc2  1  0.52  0.0  0.26  1.0
  Sc  Sc3  1  0.35  0.0  0.81  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.94  0.0  0.53  1.0

data_Sc2CuMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.87
_cell_length_c   5.25
_cell_angle_alpha   104.36
_cell_angle_beta   90.0
_cell_angle_gamma   108.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuMo
_chemical_formula_sum   'Sc2 Cu1 Mo1'
_cell_volume   71.28
_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
  Sc  Sc0  1  0.0  0.48  0.74  1.0
  Sc  Sc1  1  0.0  0.65  0.19  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.06  0.47  1.0

Sc Sc Cu Mo
Sc Sc Cu Mo 0 2 o o o 0 1 o o - 0 3 o o o 1 3 - o o 1 2 o o + 2 3 - o - 
Sc2MoCu crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Sc2MoCu cluster. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Mo(1) atom. The Sc(1)-Mo(1) bond length is 2.17 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one Mo(1) and one Cu(1) atom. The Sc(2)-Mo(1) bond length is 2.17 Å. The Sc(2)-Cu(1) bond length is 2.19 Å. Mo(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(2) atom. Cu(1) is bonded in a 1-coordinate geometry to one Sc(2) atom.