data_MnCrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   3.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCrCl
_chemical_formula_sum   'Mn1 Cr1 Cl1'
_cell_volume   40.83
_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  0.1  0.1  0.1  1.0
  Cr  Cr1  1  0.73  0.73  0.73  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_MnCrCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnCrCl
_chemical_formula_sum   'Mn3 Cr3 Cl3'
_cell_volume   122.49
_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  0.9  1.0
  Cr  Cr1  3  0.0  0.0  0.27  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Mn Cr Cl
Mn Cr Cl 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 1 2 o + + 1 2 + o + 1 2 + + o 1 2 + + + 
CrMnCl crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 7-coordinate geometry to three equivalent Mn(1) and four equivalent Cl(1) atoms. All Cr(1)-Mn(1) bond lengths are 2.25 Å. There are three shorter (2.32 Å) and one longer (2.53 Å) Cr(1)-Cl(1) bond length. Mn(1) is bonded in a single-bond geometry to three equivalent Cr(1) and one Cl(1) atom. The Mn(1)-Cl(1) bond length is 0.94 Å. Cl(1) is bonded in a single-bond geometry to four equivalent Cr(1) and one Mn(1) atom.