data_Sc3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Mn
_chemical_formula_sum   'Sc6 Mn2'
_cell_volume   171.84
_cell_formula_units_Z   2
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  Sc2  1  0.78  0.17  0.0  1.0
  Sc  Sc3  1  0.78  0.39  0.0  1.0
  Sc  Sc4  1  0.17  0.0  0.78  1.0
  Sc  Sc5  1  0.0  0.78  0.17  1.0
  Sc  Sc6  1  0.0  0.78  0.39  1.0
  Sc  Sc7  1  0.39  0.0  0.78  1.0
  Mn  Mn0  1  0.78  0.78  0.78  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0

data_Sc3Mn
_symmetry_space_group_name_H-M   R3
_cell_length_a   7.86
_cell_length_b   7.86
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Sc3Mn
_chemical_formula_sum   'Sc18 Mn6'
_cell_volume   515.53
_cell_formula_units_Z   6
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  0.0  0.61  0.39  1.0
  Sc  Sc1  9  0.02  0.81  0.98  1.0
  Mn  Mn2  3  0.0  0.0  0.0  1.0
  Mn  Mn3  3  0.0  0.0  0.78  1.0

Sc Sc Sc Sc Sc Sc Mn Mn
Sc3Mn crystallizes in the trigonal R3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Sc(2), one Mn(1), and one Mn(2) atom. The Sc(1)-Sc(2) bond length is 1.22 Å. The Sc(1)-Mn(1) bond length is 2.49 Å. The Sc(1)-Mn(2) bond length is 1.55 Å. In the second Sc site, Sc(2) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one Mn(1) atom. The Sc(2)-Mn(1) bond length is 2.49 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to three equivalent Sc(1), three equivalent Sc(2), and one Mn(2) atom. The Mn(1)-Mn(2) bond length is 2.12 Å. In the second Mn site, Mn(2) is bonded in a distorted trigonal planar geometry to three equivalent Sc(1) and one Mn(1) atom.