data_MnVCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnVCl2
_chemical_formula_sum   'Mn1 V1 Cl2'
_cell_volume   62.85
_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  0.16  0.16  0.16  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.73  0.73  0.73  1.0
  Cl  Cl1  1  0.58  0.58  0.58  1.0

data_MnVCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnVCl2
_chemical_formula_sum   'Mn3 V3 Cl6'
_cell_volume   188.56
_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  0.84  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  Cl  Cl2  3  0.0  0.0  0.27  1.0
  Cl  Cl3  3  0.0  0.0  0.42  1.0

Mn V Cl Cl
Mn V Cl Cl 0 1 o o o 2 3 o o o 
VMnCl2 crystallizes in the trigonal R3m space group. V(1) is bonded in a 8-coordinate geometry to one Mn(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. The V(1)-Mn(1) bond length is 1.70 Å. All V(1)-Cl(2) bond lengths are 2.75 Å. There are three shorter (2.68 Å) and one longer (2.91 Å) V(1)-Cl(1) bond length. Mn(1) is bonded in a 7-coordinate geometry to one V(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. All Mn(1)-Cl(1) bond lengths are 2.75 Å. All Mn(1)-Cl(2) bond lengths are 2.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent V(1), three equivalent Mn(1), and one Cl(2) atom to form a mixture of distorted corner and edge-sharing ClMn3V4Cl hexagonal bipyramids. The Cl(1)-Cl(2) bond length is 1.70 Å. In the second Cl site, Cl(2) is bonded in a 7-coordinate geometry to three equivalent V(1), three equivalent Mn(1), and one Cl(1) atom.