data_BaZrSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrSc4
_chemical_formula_sum   'Ba1 Zr1 Sc4'
_cell_volume   173.21
_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
  Ba  Ba0  1  0.21  0.21  0.21  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.57  0.27  0.27  1.0
  Sc  Sc2  1  0.27  0.27  0.57  1.0
  Sc  Sc3  1  0.27  0.57  0.27  1.0
  Sc  Sc4  1  0.57  0.57  0.57  1.0

data_BaZrSc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZrSc4
_chemical_formula_sum   'Ba3 Zr3 Sc12'
_cell_volume   519.62
_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
  Ba  Ba0  3  0.0  0.0  0.79  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  Sc  Sc2  9  0.1  0.2  0.63  1.0
  Sc  Sc3  3  0.0  0.0  0.43  1.0

Ba Zr Sc Sc Sc Sc
Ba Zr Sc Sc Sc Sc 0 4 o o o 0 3 o o o 0 2 o o o 0 5 o o - 0 5 o - o 0 5 - o o 1 2 - o o 1 4 o - o 1 3 o o - 1 5 o - - 1 5 - o - 1 5 - - o 2 4 o o o 2 3 o o o 2 5 o o o 2 5 o o - 2 5 o - o 3 4 o o o 3 5 o o o 3 5 o - o 3 5 - o o 4 5 o o o 4 5 o o - 4 5 - o o 
BaSc4Zr is alpha Pu-derived structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent Sc(2), six equivalent Sc(1), and one Zr(1) atom. All Ba(1)-Sc(2) bond lengths are 3.64 Å. There are three shorter (2.71 Å) and three longer (3.64 Å) Ba(1)-Sc(1) bond lengths. The Ba(1)-Zr(1) bond length is 3.25 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(2) is bonded in a 3-coordinate geometry to three equivalent Ba(1) atoms. In the second Sc site, Sc(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), and one Zr(1) atom. Both Sc(1)-Sc(1) bond lengths are 1.87 Å. The Sc(1)-Zr(1) bond length is 2.61 Å. Zr(1) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Sc(1) atoms.