data_BaNaSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaSc4
_chemical_formula_sum   'Ba1 Na1 Sc4'
_cell_volume   198.01
_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  0.94  0.94  0.94  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.78  0.78  0.47  1.0
  Sc  Sc3  1  0.78  0.47  0.78  1.0
  Sc  Sc4  1  0.47  0.78  0.78  1.0
  Sc  Sc5  1  0.47  0.47  0.47  1.0

data_BaNaSc4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   16.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNaSc4
_chemical_formula_sum   'Ba3 Na3 Sc12'
_cell_volume   594.02
_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  0.06  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Sc  Sc2  9  0.2  0.1  0.32  1.0
  Sc  Sc3  3  0.0  0.0  0.53  1.0

Ba Na Sc Sc Sc Sc
Ba Na Sc Sc Sc Sc 0 1 + + + 0 5 + o o 0 5 o + o 0 5 o o + 1 5 o o - 1 5 o - o 1 5 - o o 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 o o + 4 5 o o o 
NaBaSc4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Sc(1) atoms. The Na(1)-Ba(1) bond length is 0.97 Å. All Na(1)-Sc(1) bond lengths are 2.63 Å. Ba(1) is bonded in a single-bond geometry to one Na(1), three equivalent Sc(1), and three equivalent Sc(2) atoms. All Ba(1)-Sc(1) bond lengths are 2.86 Å. All Ba(1)-Sc(2) bond lengths are 4.33 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(2) is bonded in a 12-coordinate geometry to three equivalent Ba(1) and nine equivalent Sc(1) atoms. There are three shorter (3.45 Å) and six longer (3.95 Å) Sc(2)-Sc(1) bond lengths. In the second Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Na(1), one Ba(1), two equivalent Sc(1), and three equivalent Sc(2) atoms. Both Sc(1)-Sc(1) bond lengths are 1.99 Å.