data_La2ZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrSc
_chemical_formula_sum   'La2 Zr1 Sc1'
_cell_volume   117.47
_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  0.47  0.0  0.41  1.0
  La  La1  1  0.0  0.47  0.41  1.0
  Zr  Zr3  1  0.47  0.47  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0

data_La2ZrSc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2ZrSc
_chemical_formula_sum   'La4 Zr2 Sc2'
_cell_volume   234.94
_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
  La  La0  4  0.24  0.24  0.41  1.0
  Zr  Zr1  2  0.47  0.0  0.0  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0

La La Zr Sc
La La Zr Sc 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 
La2ScZr crystallizes in the monoclinic Cm space group. La(1) is bonded in a 12-coordinate geometry to four equivalent La(1), four equivalent Sc(1), and four equivalent Zr(1) atoms. There are a spread of La(1)-La(1) bond distances ranging from 3.28-3.70 Å. There are a spread of La(1)-Sc(1) bond distances ranging from 3.04-3.87 Å. There are a spread of La(1)-Zr(1) bond distances ranging from 3.04-3.87 Å. Sc(1) is bonded to eight equivalent La(1) and four equivalent Zr(1) atoms to form distorted ScLa8Zr4 cuboctahedra that share corners with twelve equivalent Sc(1)La8Zr4 cuboctahedra, edges with eight equivalent Zr(1)La8Sc4 cuboctahedra, faces with four equivalent Zr(1)La8Sc4 cuboctahedra, and faces with six equivalent Sc(1)La8Zr4 cuboctahedra. There are a spread of Sc(1)-Zr(1) bond distances ranging from 3.28-3.70 Å. Zr(1) is bonded to eight equivalent La(1) and four equivalent Sc(1) atoms to form distorted ZrLa8Sc4 cuboctahedra that share corners with twelve equivalent Zr(1)La8Sc4 cuboctahedra, edges with eight equivalent Sc(1)La8Zr4 cuboctahedra, faces with four equivalent Sc(1)La8Zr4 cuboctahedra, and faces with six equivalent Zr(1)La8Sc4 cuboctahedra.