data_NaSc4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc4Bi
_chemical_formula_sum   'Na1 Sc4 Bi1'
_cell_volume   162.67
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.41  0.41  0.25  1.0
  Sc  Sc3  1  0.41  0.25  0.41  1.0
  Sc  Sc4  1  0.25  0.41  0.41  1.0
  Sc  Sc5  1  0.25  0.25  0.25  1.0
  Bi  Bi0  1  0.5  0.5  0.5  1.0

data_NaSc4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   15.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaSc4Bi
_chemical_formula_sum   'Na3 Sc12 Bi3'
_cell_volume   488.01
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  9  0.1  0.05  0.64  1.0
  Sc  Sc2  3  0.0  0.0  0.75  1.0
  Bi  Bi3  3  0.0  0.0  0.5  1.0

Na Sc Sc Sc Sc Bi
NaSc4Bi crystallizes in the trigonal R3m space group. Na(1) is bonded in a 10-coordinate geometry to four equivalent Sc(2) and six equivalent Sc(1) atoms. There are three shorter (3.73 Å) and one longer (3.83 Å) Na(1)-Sc(2) bond length. All Na(1)-Sc(1) bond lengths are 3.32 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to two equivalent Na(1), one Sc(2), two equivalent Sc(1), and one Bi(1) atom. The Sc(1)-Sc(2) bond length is 1.65 Å. Both Sc(1)-Sc(1) bond lengths are 0.95 Å. The Sc(1)-Bi(1) bond length is 2.18 Å. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to four equivalent Na(1), three equivalent Sc(1), and three equivalent Bi(1) atoms. All Sc(2)-Bi(1) bond lengths are 3.78 Å. Bi(1) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent Sc(2) atoms.