data_ZnMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   2.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnMo3
_chemical_formula_sum   'Zn1 Mo3'
_cell_volume   62.19
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.75  0.0  0.0  1.0
  Mo  Mo1  1  0.37  0.12  0.33  1.0
  Mo  Mo2  1  0.37  0.88  0.33  1.0

data_ZnMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   114.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnMo3
_chemical_formula_sum   'Zn1 Mo3'
_cell_volume   62.19
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.75  0.0  1.0
  Mo  Mo2  1  0.33  0.37  0.12  1.0
  Mo  Mo3  1  0.33  0.37  0.88  1.0

Zn Mo Mo Mo
Zn Mo Mo Mo 0 1 - o o 2 3 o - o 
Mo3Zn crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mo3Zn cluster. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to one Zn(1) atom. The Mo(1)-Zn(1) bond length is 1.28 Å. In the second Mo site, Mo(2) is bonded in a distorted L-shaped geometry to one Mo(3) and one Zn(1) atom. The Mo(2)-Mo(3) bond length is 1.25 Å. The Mo(2)-Zn(1) bond length is 1.94 Å. In the third Mo site, Mo(3) is bonded in a distorted single-bond geometry to one Mo(2) atom. Zn(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Mo(2) atom.