data_MgSc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc2Cl
_chemical_formula_sum   'Mg1 Sc2 Cl1'
_cell_volume   99.18
_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  0.0  0.0  1.0
  Sc  Sc2  1  0.84  0.84  0.84  1.0
  Sc  Sc3  1  0.67  0.67  0.67  1.0
  Cl  Cl0  1  0.51  0.51  0.51  1.0

data_MgSc2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgSc2Cl
_chemical_formula_sum   'Mg3 Sc6 Cl3'
_cell_volume   297.55
_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  0.16  1.0
  Sc  Sc2  3  0.0  0.0  0.33  1.0
  Cl  Cl3  3  0.0  0.0  0.49  1.0

Mg Sc Sc Cl
Mg Sc Sc Cl 0 1 - - - 1 2 o o o 2 3 o o o 
MgSc2Cl crystallizes in the trigonal R3m space group. Mg(1) is bonded to one Sc(1) and three equivalent Sc(2) atoms to form distorted MgSc4 trigonal pyramids that share corners with three equivalent Sc(1)MgScCl3 trigonal bipyramids, corners with six equivalent Mg(1)Sc4 trigonal pyramids, and edges with three equivalent Cl(1)Sc4 trigonal pyramids. The Mg(1)-Sc(1) bond length is 2.07 Å. All Mg(1)-Sc(2) bond lengths are 3.00 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Mg(1), one Sc(2), and three equivalent Cl(1) atoms to form ScMgScCl3 trigonal bipyramids that share corners with six equivalent Sc(1)MgScCl3 trigonal bipyramids,  a cornercorner with one Cl(1)Sc4 trigonal pyramid, and corners with three equivalent Mg(1)Sc4 trigonal pyramids. The Sc(1)-Sc(2) bond length is 2.07 Å. All Sc(1)-Cl(1) bond lengths are 3.00 Å. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to three equivalent Mg(1), one Sc(1), and one Cl(1) atom. The Sc(2)-Cl(1) bond length is 2.07 Å. Cl(1) is bonded to one Sc(2) and three equivalent Sc(1) atoms to form distorted ClSc4 trigonal pyramids that share  a cornercorner with one Sc(1)MgScCl3 trigonal bipyramid, corners with six equivalent Cl(1)Sc4 trigonal pyramids, and edges with three equivalent Mg(1)Sc4 trigonal pyramids.