data_MgSc2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   133.23
_cell_angle_beta   133.23
_cell_angle_gamma   68.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Sb
_chemical_formula_sum   'Mg1 Sc2 Sb1'
_cell_volume   89.12
_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  0.0  1.0
  Sc  Sc2  1  0.0  0.2  0.3  1.0
  Sc  Sc3  1  0.2  0.0  0.3  1.0
  Sb  Sb1  1  0.0  0.0  0.59  1.0

data_MgSc2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   124.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSc2Sb
_chemical_formula_sum   'Mg2 Sc4 Sb2'
_cell_volume   178.24
_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  0.0  1.0
  Sc  Sc1  4  0.3  0.4  0.91  1.0
  Sb  Sb2  2  0.41  0.0  0.41  1.0

Mg Sc Sc Sb
Mg Sc Sc Sb 0 1 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 3 o o o 2 3 o o o 
MgSc2Sb crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one Sb(1) atom. Both Mg(1)-Sc(1) bond lengths are 1.20 Å. The Mg(1)-Sb(1) bond length is 2.26 Å. Sc(1) is bonded in a 3-coordinate geometry to one Mg(1), one Sc(1), and two equivalent Sb(1) atoms. The Sc(1)-Sc(1) bond length is 1.26 Å. There is one shorter (2.55 Å) and one longer (3.51 Å) Sc(1)-Sb(1) bond length. Sb(1) is bonded in a 5-coordinate geometry to one Mg(1) and four equivalent Sc(1) atoms.