data_MnMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMoCl2
_chemical_formula_sum   'Mn1 Mo1 Cl2'
_cell_volume   65.97
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.21  0.21  0.21  1.0
  Cl  Cl0  1  0.6  0.6  0.6  1.0
  Cl  Cl1  1  0.81  0.81  0.81  1.0

data_MnMoCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnMoCl2
_chemical_formula_sum   'Mn3 Mo3 Cl6'
_cell_volume   197.92
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  3  0.0  0.0  0.79  1.0
  Cl  Cl2  3  0.0  0.0  0.19  1.0
  Cl  Cl3  3  0.0  0.0  0.4  1.0

Mn Mo Cl Cl
MoMnCl2 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Mn(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. There is one shorter (2.30 Å) and three longer (2.97 Å) Mo(1)-Mn(1) bond lengths. All Mo(1)-Cl(1) bond lengths are 2.71 Å. All Mo(1)-Cl(2) bond lengths are 2.71 Å. Mn(1) is bonded in a 1-coordinate geometry to four equivalent Mo(1), one Cl(2), and three equivalent Cl(1) atoms. The Mn(1)-Cl(2) bond length is 2.10 Å. All Mn(1)-Cl(1) bond lengths are 2.71 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to three equivalent Mo(1), three equivalent Mn(1), and one Cl(2) atom to form distorted edge-sharing ClMn3Mo3Cl hexagonal pyramids. The Cl(1)-Cl(2) bond length is 2.30 Å. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to three equivalent Mo(1), one Mn(1), and one Cl(1) atom.