data_BaScRe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScRe3
_chemical_formula_sum   'Ba1 Sc1 Re3'
_cell_volume   122.36
_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  0.48  0.48  0.48  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.48  0.0  0.48  1.0
  Re  Re2  1  0.48  0.48  0.0  1.0
  Re  Re3  1  0.0  0.48  0.48  1.0

data_BaScRe3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaScRe3
_chemical_formula_sum   'Ba3 Sc3 Re9'
_cell_volume   367.07
_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  0.48  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Re  Re2  9  0.01  0.51  0.99  1.0

Ba Sc Re Re Re
BaScRe3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to six equivalent Re(1) atoms to form BaRe6 octahedra that share corners with six equivalent Ba(1)Re6 octahedra and faces with eight equivalent Sc(1)Re12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.39 Å) and three longer (2.57 Å) Ba(1)-Re(1) bond lengths. Sc(1) is bonded to twelve equivalent Re(1) atoms to form ScRe12 cuboctahedra that share corners with twelve equivalent Sc(1)Re12 cuboctahedra, faces with six equivalent Sc(1)Re12 cuboctahedra, and faces with eight equivalent Ba(1)Re6 octahedra. There are a spread of Sc(1)-Re(1) bond distances ranging from 3.39-3.64 Å. Re(1) is bonded in a distorted linear geometry to two equivalent Ba(1) and four equivalent Sc(1) atoms.