data_ScMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMn2
_chemical_formula_sum   'Sc4 Mn8'
_cell_volume   234.13
_cell_formula_units_Z   4
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  Sc8  1  0.0  0.0  0.0  1.0
  Sc  Sc9  1  0.0  0.08  0.08  1.0
  Sc  Sc10  1  0.08  0.0  0.08  1.0
  Sc  Sc11  1  0.08  0.08  0.0  1.0
  Mn  Mn0  1  0.79  0.87  0.37  1.0
  Mn  Mn1  1  0.79  0.37  0.29  1.0
  Mn  Mn2  1  0.29  0.79  0.37  1.0
  Mn  Mn3  1  0.29  0.29  0.29  1.0
  Mn  Mn4  1  0.87  0.87  0.87  1.0
  Mn  Mn5  1  0.87  0.37  0.79  1.0
  Mn  Mn6  1  0.37  0.79  0.87  1.0
  Mn  Mn7  1  0.37  0.29  0.79  1.0

data_ScMn2
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.72
_cell_length_b   8.72
_cell_length_c   10.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ScMn2
_chemical_formula_sum   'Sc12 Mn24'
_cell_volume   702.39
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  9  0.03  0.97  0.05  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Mn  Mn2  9  0.03  0.47  0.34  1.0
  Mn  Mn3  9  0.14  0.78  0.15  1.0
  Mn  Mn4  3  0.0  0.0  0.29  1.0
  Mn  Mn5  3  0.0  0.0  0.87  1.0

Sc Sc Sc Sc Mn Mn Mn Mn Mn Mn Mn Mn
Sc Sc Sc Sc Mn Mn Mn Mn Mn Mn Mn Mn 0 2 o o o 0 1 o o o 0 3 o o o 0 4 - - o 0 5 - o o 0 6 o - o 0 7 o o o 0 8 - - - 0 9 - o - 0 10 o - - 0 11 o o - 1 2 o o o 1 3 o o o 1 4 - - o 1 5 - o o 1 6 o - o 1 7 o o o 1 9 - o - 1 10 o - - 1 11 o o - 2 3 o o o 2 4 - - o 2 5 - o o 2 6 o - o 2 7 o o o 2 9 - o - 2 10 o - - 2 11 o o - 3 4 - - o 3 5 - o o 3 6 o - o 3 7 o o o 3 9 - o - 3 10 o - - 3 11 o o - 4 6 o o o 4 6 + o o 4 5 o o o 4 5 o + o 4 8 o o - 4 8 o o o 5 7 o o o 5 7 + o o 5 9 o o - 5 9 o o o 6 7 o o o 6 7 o + o 6 10 o o - 6 10 o o o 7 11 o o - 7 11 o o o 8 9 o + o 8 9 o o o 8 10 + o o 8 10 o o o 9 11 o o o 9 11 + o o 10 11 o o o 10 11 o + o 
Mn2Sc crystallizes in the trigonal R3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to three equivalent Sc(2), one Mn(4), and three equivalent Mn(1) atoms. All Sc(1)-Sc(2) bond lengths are 0.71 Å. The Sc(1)-Mn(4) bond length is 1.39 Å. All Sc(1)-Mn(1) bond lengths are 2.77 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Sc(2), one Mn(2), one Mn(3), and two equivalent Mn(1) atoms. Both Sc(2)-Sc(2) bond lengths are 0.71 Å. The Sc(2)-Mn(2) bond length is 2.58 Å. The Sc(2)-Mn(3) bond length is 2.58 Å. There is one shorter (2.58 Å) and one longer (2.68 Å) Sc(2)-Mn(1) bond length. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 9-coordinate geometry to one Sc(1), two equivalent Sc(2), two equivalent Mn(4), and four equivalent Mn(2) atoms. There is one shorter (3.09 Å) and one longer (3.15 Å) Mn(1)-Mn(4) bond length. There are two shorter (3.09 Å) and two longer (3.15 Å) Mn(1)-Mn(2) bond lengths. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Sc(2), two equivalent Mn(3), and four equivalent Mn(1) atoms. There is one shorter (3.09 Å) and one longer (3.15 Å) Mn(2)-Mn(3) bond length. In the third Mn site, Mn(3) is bonded in a 9-coordinate geometry to three equivalent Sc(2) and six equivalent Mn(2) atoms. In the fourth Mn site, Mn(4) is bonded in a single-bond geometry to one Sc(1) and six equivalent Mn(1) atoms.