data_ScBeSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeSn3
_chemical_formula_sum   'Sc1 Be1 Sn3'
_cell_volume   120.24
_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
  Sc  Sc0  1  0.47  0.47  0.47  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.47  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.47  1.0
  Sn  Sn4  1  0.47  0.0  0.0  1.0

data_ScBeSn3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScBeSn3
_chemical_formula_sum   'Sc3 Be3 Sn9'
_cell_volume   360.73
_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
  Sc  Sc0  3  0.0  0.0  0.47  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Sn  Sn2  9  0.18  0.35  0.82  1.0

Sc Be Sn Sn Sn
Sc Be Sn Sn Sn 0 1 o o o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
BeScSn3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Be(1) is bonded to six equivalent Sn(1) atoms to form BeSn6 octahedra that share corners with six equivalent Be(1)Sn6 octahedra and faces with eight equivalent Sc(1)Sn12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.31 Å) and three longer (2.63 Å) Be(1)-Sn(1) bond lengths. Sc(1) is bonded to twelve equivalent Sn(1) atoms to form ScSn12 cuboctahedra that share corners with twelve equivalent Sc(1)Sn12 cuboctahedra, faces with six equivalent Sc(1)Sn12 cuboctahedra, and faces with eight equivalent Be(1)Sn6 octahedra. There are a spread of Sc(1)-Sn(1) bond distances ranging from 3.27-3.71 Å. Sn(1) is bonded in a 2-coordinate geometry to two equivalent Be(1) and four equivalent Sc(1) atoms.