data_MgSc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   150.87
_cell_angle_beta   136.94
_cell_angle_gamma   52.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2B
_chemical_formula_sum   'Mg1 Sc2 B1'
_cell_volume   72.76
_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  Mg1  1  0.0  0.22  0.96  1.0
  Sc  Sc2  1  0.0  0.0  0.01  1.0
  Sc  Sc3  1  0.52  0.0  0.46  1.0
  B  B0  1  0.0  0.0  0.39  1.0

data_MgSc2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.43
_cell_length_c   6.04
_cell_angle_alpha   111.53
_cell_angle_beta   104.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2B
_chemical_formula_sum   'Mg1 Sc2 B1'
_cell_volume   72.76
_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  0.78  0.74  0.74  1.0
  Sc  Sc1  1  0.0  0.01  0.01  1.0
  Sc  Sc2  1  0.0  0.46  0.94  1.0
  B  B3  1  0.0  0.39  0.39  1.0

Mg Sc Sc B
MgSc2B crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), and two equivalent B(1) atoms. The Mg(1)-Sc(1) bond length is 1.59 Å. The Mg(1)-Sc(2) bond length is 2.04 Å. There is one shorter (2.35 Å) and one longer (2.75 Å) Mg(1)-B(1) bond length. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to one Mg(1), one Sc(2), and one B(1) atom. The Sc(1)-Sc(2) bond length is 2.18 Å. The Sc(1)-B(1) bond length is 2.31 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to one Mg(1), one Sc(1), and one B(1) atom. The Sc(2)-B(1) bond length is 2.84 Å. B(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Sc(1), and one Sc(2) atom.