data_MgScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScSi
_chemical_formula_sum   'Mg1 Sc1 Si1'
_cell_volume   63.69
_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  Sc1  1  0.17  0.17  0.17  1.0
  Si  Si2  1  0.58  0.58  0.58  1.0

data_MgScSi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgScSi
_chemical_formula_sum   'Mg3 Sc3 Si3'
_cell_volume   191.06
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.83  1.0
  Si  Si2  3  0.0  0.0  0.42  1.0

Mg Sc Si
MgScSi crystallizes in the trigonal R3m space group. Mg(1) is bonded to one Sc(1) and three equivalent Si(1) atoms to form distorted MgScSi3 tetrahedra that share corners with three equivalent Sc(1)MgSi3 tetrahedra, corners with six equivalent Mg(1)ScSi3 tetrahedra, and edges with three equivalent Sc(1)MgSi3 tetrahedra. The Mg(1)-Sc(1) bond length is 1.86 Å. All Mg(1)-Si(1) bond lengths are 2.74 Å. Sc(1) is bonded to one Mg(1) and three equivalent Si(1) atoms to form distorted ScMgSi3 tetrahedra that share corners with three equivalent Mg(1)ScSi3 tetrahedra, corners with six equivalent Sc(1)MgSi3 tetrahedra, and edges with three equivalent Mg(1)ScSi3 tetrahedra. All Sc(1)-Si(1) bond lengths are 2.74 Å. Si(1) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Sc(1) atoms.