data_MgMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMoCl2
_chemical_formula_sum   'Mg1 Mo1 Cl2'
_cell_volume   82.25
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.45  0.45  0.45  1.0
  Cl  Cl0  1  0.73  0.73  0.73  1.0
  Cl  Cl1  1  0.18  0.18  0.18  1.0

data_MgMoCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgMoCl2
_chemical_formula_sum   'Mg3 Mo3 Cl6'
_cell_volume   246.74
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Mo  Mo1  3  0.0  0.0  0.55  1.0
  Cl  Cl2  3  0.0  0.0  0.27  1.0
  Cl  Cl3  3  0.0  0.0  0.82  1.0

Mg Mo Cl Cl
Mg Mo Cl Cl 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 0 2 - - - 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
MgMoCl2 is Heusler structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to three equivalent Mo(1), one Cl(2), and three equivalent Cl(1) atoms. All Mg(1)-Mo(1) bond lengths are 3.15 Å. The Mg(1)-Cl(2) bond length is 2.12 Å. All Mg(1)-Cl(1) bond lengths are 2.91 Å. Mo(1) is bonded in a 11-coordinate geometry to three equivalent Mg(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. There are three shorter (2.91 Å) and one longer (3.28 Å) Mo(1)-Cl(1) bond length. There are three shorter (2.91 Å) and one longer (3.28 Å) Mo(1)-Cl(2) bond length. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and four equivalent Mo(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Mg(1) and four equivalent Mo(1) atoms.