data_ZnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   8.16
_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   'Zn8 Mo16'
_cell_volume   384.02
_cell_formula_units_Z   8
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  Zn16  1  0.45  0.45  0.45  1.0
  Zn  Zn17  1  0.85  0.85  0.45  1.0
  Zn  Zn18  1  0.85  0.45  0.85  1.0
  Zn  Zn19  1  0.45  0.85  0.85  1.0
  Zn  Zn20  1  0.97  0.97  0.97  1.0
  Zn  Zn21  1  0.57  0.57  0.97  1.0
  Zn  Zn22  1  0.57  0.97  0.57  1.0
  Zn  Zn23  1  0.97  0.57  0.57  1.0
  Mo  Mo0  1  0.44  0.33  0.33  1.0
  Mo  Mo1  1  0.33  0.44  0.33  1.0
  Mo  Mo2  1  0.33  0.33  0.44  1.0
  Mo  Mo3  1  0.44  0.44  0.44  1.0
  Mo  Mo4  1  0.77  0.77  0.2  1.0
  Mo  Mo5  1  0.77  0.2  0.77  1.0
  Mo  Mo6  1  0.2  0.77  0.77  1.0
  Mo  Mo7  1  0.34  0.77  0.77  1.0
  Mo  Mo8  1  0.77  0.34  0.77  1.0
  Mo  Mo9  1  0.77  0.77  0.34  1.0
  Mo  Mo10  1  0.65  0.65  0.22  1.0
  Mo  Mo11  1  0.65  0.22  0.65  1.0
  Mo  Mo12  1  0.22  0.65  0.65  1.0
  Mo  Mo13  1  0.09  0.65  0.65  1.0
  Mo  Mo14  1  0.65  0.09  0.65  1.0
  Mo  Mo15  1  0.65  0.65  0.09  1.0

data_ZnMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   19.98
_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   'Zn24 Mo48'
_cell_volume   1152.05
_cell_formula_units_Z   24
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  9  0.07  0.53  0.96  1.0
  Zn  Zn1  9  0.2  0.4  0.95  1.0
  Zn  Zn2  3  0.0  0.0  0.03  1.0
  Zn  Zn3  3  0.0  0.0  0.55  1.0
  Mo  Mo4  9  0.04  0.08  0.63  1.0
  Mo  Mo5  9  0.05  0.52  0.87  1.0
  Mo  Mo6  9  0.05  0.52  0.75  1.0
  Mo  Mo7  9  0.19  0.38  0.16  1.0
  Mo  Mo8  9  0.19  0.38  0.04  1.0
  Mo  Mo9  3  0.0  0.0  0.56  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Mo2Zn crystallizes in the trigonal R3m space group. There are six inequivalent Mo sites. In the first Mo site, Mo(5) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(6), and one Zn(1) atom. The Mo(5)-Mo(3) bond length is 1.54 Å. The Mo(5)-Mo(6) bond length is 1.11 Å. The Mo(5)-Zn(1) bond length is 2.32 Å. In the second Mo site, Mo(6) is bonded in a 4-coordinate geometry to one Mo(5), one Zn(4), and two equivalent Zn(2) atoms. The Mo(6)-Zn(4) bond length is 1.91 Å. Both Mo(6)-Zn(2) bond lengths are 2.50 Å. In the third Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Zn(4) atoms. The Mo(1)-Mo(2) bond length is 1.63 Å. Both Mo(1)-Mo(1) bond lengths are 0.94 Å. Both Mo(1)-Zn(4) bond lengths are 2.60 Å. In the fourth Mo site, Mo(2) is bonded in a single-bond geometry to three equivalent Mo(1) and one Zn(1) atom. The Mo(2)-Zn(1) bond length is 0.23 Å. In the fifth Mo site, Mo(3) is bonded in a 3-coordinate geometry to one Mo(4), one Mo(5), and one Zn(3) atom. The Mo(3)-Mo(4) bond length is 1.11 Å. The Mo(3)-Zn(3) bond length is 2.32 Å. In the sixth Mo site, Mo(4) is bonded in a 2-coordinate geometry to one Mo(3) and one Zn(2) atom. The Mo(4)-Zn(2) bond length is 1.91 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Mo(2) and three equivalent Mo(5) atoms. In the second Zn site, Zn(2) is bonded in a distorted single-bond geometry to one Mo(4) and two equivalent Mo(6) atoms. In the third Zn site, Zn(3) is bonded in a 3-coordinate geometry to three equivalent Mo(3) atoms. In the fourth Zn site, Zn(4) is bonded in a distorted single-bond geometry to one Mo(6) and two equivalent Mo(1) atoms.