data_Cu2SiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   2.62
_cell_angle_alpha   103.04
_cell_angle_beta   103.04
_cell_angle_gamma   122.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SiMo
_chemical_formula_sum   'Cu2 Si1 Mo1'
_cell_volume   54.02
_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  0.65  0.3  0.16  1.0
  Cu  Cu1  1  0.65  0.7  0.16  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.53  0.0  0.0  1.0

data_Cu2SiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.49
_cell_length_c   5.26
_cell_angle_alpha   114.4
_cell_angle_beta   103.04
_cell_angle_gamma   93.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SiMo
_chemical_formula_sum   'Cu2 Si1 Mo1'
_cell_volume   54.02
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.46  0.3  0.96  1.0
  Cu  Cu2  1  0.85  0.7  0.35  1.0
  Mo  Mo3  1  -0.0  0.0  0.53  1.0

Cu Cu Si Mo
Cu Cu Si Mo 0 3 o o o 0 1 o o o 1 3 o + o 1 2 + + o 1 2 + + + 
MoCu2Si crystallizes in the triclinic P1 space group. Mo(1) is bonded in a distorted single-bond geometry to one Cu(1), one Cu(2), and two equivalent Si(1) atoms. The Mo(1)-Cu(1) bond length is 1.27 Å. The Mo(1)-Cu(2) bond length is 2.08 Å. There is one shorter (2.44 Å) and one longer (2.81 Å) Mo(1)-Si(1) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Mo(1) and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 2.08 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Mo(1), one Cu(1), and two equivalent Si(1) atoms. There is one shorter (1.88 Å) and one longer (2.05 Å) Cu(2)-Si(1) bond length. Si(1) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Cu(2) atoms.