data_LaMgSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgSc4
_chemical_formula_sum   'La1 Mg1 Sc4'
_cell_volume   167.41
_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
  La  La0  1  0.56  0.56  0.56  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.47  0.47  0.28  1.0
  Sc  Sc3  1  0.47  0.28  0.47  1.0
  Sc  Sc4  1  0.28  0.47  0.47  1.0
  Sc  Sc5  1  0.28  0.28  0.28  1.0

data_LaMgSc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   15.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaMgSc4
_chemical_formula_sum   'La3 Mg3 Sc12'
_cell_volume   502.22
_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
  La  La0  3  0.0  0.0  0.44  1.0
  Mg  Mg1  3  0.0  0.0  -0.0  1.0
  Sc  Sc2  9  0.13  0.06  0.59  1.0
  Sc  Sc3  3  0.0  0.0  0.72  1.0

La Mg Sc Sc Sc Sc
La Mg Sc Sc Sc Sc 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 5 - o o 1 5 o - o 1 5 o o - 1 3 - o o 1 3 o o - 1 2 - o o 1 2 o - o 1 4 o - o 1 4 o o - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
MgLaSc4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 12-coordinate geometry to three equivalent La(1), three equivalent Sc(2), and six equivalent Sc(1) atoms. All Mg(1)-La(1) bond lengths are 3.91 Å. All Mg(1)-Sc(2) bond lengths are 3.66 Å. All Mg(1)-Sc(1) bond lengths are 3.47 Å. La(1) is bonded in a 12-coordinate geometry to three equivalent Mg(1), three equivalent Sc(2), and six equivalent Sc(1) atoms. All La(1)-Sc(2) bond lengths are 3.66 Å. There are three shorter (2.45 Å) and three longer (3.96 Å) La(1)-Sc(1) bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc(2) is bonded in a 9-coordinate geometry to three equivalent Mg(1), three equivalent La(1), and three equivalent Sc(1) atoms. All Sc(2)-Sc(1) bond lengths are 2.02 Å. In the second Sc site, Sc(1) is bonded in a 2-coordinate geometry to two equivalent Mg(1), two equivalent La(1), one Sc(2), and two equivalent Sc(1) atoms. Both Sc(1)-Sc(1) bond lengths are 1.16 Å.