data_MgSc2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59
_cell_length_b   9.59
_cell_length_c   9.59
_cell_angle_alpha   18.73
_cell_angle_beta   18.73
_cell_angle_gamma   18.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Mn
_chemical_formula_sum   'Mg1 Sc2 Mn1'
_cell_volume   79.31
_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
  Mg  Mg0  1  0.0  0.0  0.77  1.0
  Sc  Sc2  1  0.0  0.0  0.44  1.0
  Sc  Sc3  1  0.0  0.0  0.03  1.0
  Mn  Mn1  1  0.0  0.0  0.13  1.0

data_MgSc2Mn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   3.12
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   100.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSc2Mn
_chemical_formula_sum   'Mg2 Sc4 Mn2'
_cell_volume   158.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  2  0.0  0.0  0.23  1.0
  Sc  Sc1  2  0.0  0.0  0.56  1.0
  Sc  Sc2  2  0.0  0.0  0.97  1.0
  Mn  Mn3  2  0.0  0.0  0.87  1.0

Mg Sc Sc Mn
MgSc2Mn crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 8-coordinate geometry to six equivalent Mg(1), one Sc(1), and one Sc(2) atom. All Mg(1)-Mg(1) bond lengths are 3.12 Å. The Mg(1)-Sc(1) bond length is 3.10 Å. The Mg(1)-Sc(2) bond length is 2.53 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Mg(1), six equivalent Sc(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing ScMgSc6Mn hexagonal bipyramids. All Sc(1)-Sc(1) bond lengths are 3.12 Å. The Sc(1)-Mn(1) bond length is 3.05 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Mg(1) and one Mn(1) atom. The Sc(2)-Mn(1) bond length is 0.91 Å. Mn(1) is bonded in a single-bond geometry to one Sc(1) and one Sc(2) atom.