data_Mg2ScTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScTe
_chemical_formula_sum   'Mg2 Sc1 Te1'
_cell_volume   98.52
_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  0.83  0.83  0.83  1.0
  Mg  Mg1  1  0.5  0.5  0.5  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.67  0.67  0.67  1.0

data_Mg2ScTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2ScTe
_chemical_formula_sum   'Mg6 Sc3 Te3'
_cell_volume   295.57
_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  0.17  1.0
  Mg  Mg1  3  0.0  0.0  0.5  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.33  1.0

Mg Mg Sc Te
Mg Mg Sc Te 0 3 o o o 0 2 + + + 1 3 o o o 
Mg2ScTe crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Te(1) atom. The Mg(1)-Sc(1) bond length is 2.12 Å. The Mg(1)-Te(1) bond length is 2.12 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Te(1) atom. The Mg(2)-Te(1) bond length is 2.12 Å. Sc(1) is bonded to one Mg(1) and three equivalent Te(1) atoms to form ScMgTe3 trigonal pyramids that share  a cornercorner with one Te(1)Mg2Sc3 trigonal bipyramid and corners with six equivalent Sc(1)MgTe3 trigonal pyramids. All Sc(1)-Te(1) bond lengths are 2.99 Å. Te(1) is bonded to one Mg(1), one Mg(2), and three equivalent Sc(1) atoms to form distorted TeMg2Sc3 trigonal bipyramids that share corners with six equivalent Te(1)Mg2Sc3 trigonal bipyramids and  a cornercorner with one Sc(1)MgTe3 trigonal pyramid.