data_ScMnCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnCl2
_chemical_formula_sum   'Sc1 Mn1 Cl2'
_cell_volume   80.79
_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
  Sc  Sc3  1  0.43  0.43  0.43  1.0
  Mn  Mn2  1  0.15  0.15  0.15  1.0
  Cl  Cl0  1  0.72  0.72  0.72  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_ScMnCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScMnCl2
_chemical_formula_sum   'Sc3 Mn3 Cl6'
_cell_volume   242.37
_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
  Sc  Sc0  3  0.0  0.0  0.57  1.0
  Mn  Mn1  3  0.0  0.0  0.85  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0
  Cl  Cl3  3  0.0  0.0  0.28  1.0

Sc Mn Cl Cl
ScMnCl2 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 11-coordinate geometry to four equivalent Mn(1), three equivalent Cl(2), and four equivalent Cl(1) atoms. There are three shorter (2.86 Å) and one longer (3.38 Å) Sc(1)-Mn(1) bond length. All Sc(1)-Cl(2) bond lengths are 3.03 Å. There are three shorter (2.86 Å) and one longer (3.38 Å) Sc(1)-Cl(1) bond length. Mn(1) is bonded in a single-bond geometry to four equivalent Sc(1), one Cl(2), and three equivalent Cl(1) atoms. The Mn(1)-Cl(2) bond length is 1.74 Å. All Mn(1)-Cl(1) bond lengths are 3.03 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 7-coordinate geometry to four equivalent Sc(1) and three equivalent Mn(1) atoms. In the second Cl site, Cl(2) is bonded in a single-bond geometry to three equivalent Sc(1) and one Mn(1) atom.