data_BaSc3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc3Be
_chemical_formula_sum   'Ba1 Sc3 Be1'
_cell_volume   135.53
_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  Ba4  1  0.57  0.57  0.57  1.0
  Sc  Sc0  1  0.0  0.57  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.57  1.0
  Sc  Sc2  1  0.57  0.0  0.0  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

data_BaSc3Be
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSc3Be
_chemical_formula_sum   'Ba3 Sc9 Be3'
_cell_volume   406.58
_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  0.57  1.0
  Sc  Sc1  9  0.05  0.52  0.52  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0

Ba Sc Sc Sc Be
Ba Sc Sc Sc Be 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o + 0 3 o + o 0 3 o + + 0 4 + + + 1 4 o + o 2 4 o o + 3 4 + o o 
BaBeSc3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent Sc(1) atoms to form distorted BaSc12 cuboctahedra that share corners with twelve equivalent Ba(1)Sc12 cuboctahedra, faces with six equivalent Ba(1)Sc12 cuboctahedra, and faces with eight equivalent Be(1)Sc6 octahedra. There are a spread of Ba(1)-Sc(1) bond distances ranging from 3.14-4.13 Å. Be(1) is bonded to six equivalent Sc(1) atoms to form BeSc6 octahedra that share corners with six equivalent Be(1)Sc6 octahedra and faces with eight equivalent Ba(1)Sc12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.22 Å) and three longer (2.92 Å) Be(1)-Sc(1) bond lengths. Sc(1) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and two equivalent Be(1) atoms.