data_ZnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   4.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnMo2
_chemical_formula_sum   'Zn1 Mo2'
_cell_volume   51.53
_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  Zn2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.48  0.48  0.48  1.0
  Mo  Mo1  1  0.43  0.43  0.43  1.0

data_ZnMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnMo2
_chemical_formula_sum   'Zn3 Mo6'
_cell_volume   154.6
_cell_formula_units_Z   3
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
  Zn  Zn0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  3  0.0  0.0  0.52  1.0
  Mo  Mo2  3  0.0  0.0  0.57  1.0

Zn Mo Mo
Zn Mo Mo 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 
Mo2Zn crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to one Mo(2) and three equivalent Zn(1) atoms. The Mo(1)-Mo(2) bond length is 0.47 Å. All Mo(1)-Zn(1) bond lengths are 3.10 Å. In the second Mo site, Mo(2) is bonded to one Mo(1) and three equivalent Zn(1) atoms to form distorted MoZn3Mo tetrahedra that share corners with three equivalent Zn(1)Mo6 octahedra and corners with six equivalent Mo(2)Zn3Mo tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Mo(2)-Zn(1) bond lengths are 2.61 Å. Zn(1) is bonded to three equivalent Mo(1) and three equivalent Mo(2) atoms to form distorted ZnMo6 octahedra that share corners with three equivalent Mo(2)Zn3Mo tetrahedra and edges with six equivalent Zn(1)Mo6 octahedra.