data_ZnMoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnMoCl
_chemical_formula_sum   'Zn1 Mo1 Cl1'
_cell_volume   68.67
_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  0.25  0.25  0.25  1.0
  Mo  Mo1  1  0.63  0.63  0.63  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZnMoCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   11.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnMoCl
_chemical_formula_sum   'Zn3 Mo3 Cl3'
_cell_volume   206.01
_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  0.75  1.0
  Mo  Mo1  3  0.0  0.0  0.37  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Zn Mo Cl
Zn Mo Cl 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 + + o 
MoZnCl is alpha boron-derived structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded in a hexagonal planar geometry to three equivalent Zn(1) and three equivalent Cl(1) atoms. All Mo(1)-Zn(1) bond lengths are 2.69 Å. All Mo(1)-Cl(1) bond lengths are 2.69 Å. Zn(1) is bonded to three equivalent Mo(1) and four equivalent Cl(1) atoms to form distorted ZnMo3Cl4 hexagonal pyramids that share corners with three equivalent Cl(1)Zn4Mo3 hexagonal pyramids, corners with six equivalent Zn(1)Mo3Cl4 hexagonal pyramids, edges with three equivalent Cl(1)Zn4Mo3 hexagonal pyramids, and edges with six equivalent Zn(1)Mo3Cl4 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (2.82 Å) Zn(1)-Cl(1) bond length. Cl(1) is bonded to three equivalent Mo(1) and four equivalent Zn(1) atoms to form distorted ClZn4Mo3 hexagonal pyramids that share corners with three equivalent Zn(1)Mo3Cl4 hexagonal pyramids, corners with six equivalent Cl(1)Zn4Mo3 hexagonal pyramids, edges with three equivalent Zn(1)Mo3Cl4 hexagonal pyramids, and edges with six equivalent Cl(1)Zn4Mo3 hexagonal pyramids.