data_Na2AcB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AcB
_chemical_formula_sum   'Na2 Ac1 B1'
_cell_volume   94.82
_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  Na2  1  0.81  0.81  0.81  1.0
  Na  Na3  1  0.43  0.43  0.43  1.0
  Ac  Ac0  1  0.62  0.62  0.62  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Na2AcB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2AcB
_chemical_formula_sum   'Na6 Ac3 B3'
_cell_volume   284.46
_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  0.19  1.0
  Na  Na1  3  0.0  0.0  0.57  1.0
  Ac  Ac2  3  0.0  0.0  0.38  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Na Na Ac B
Na Na Ac B 0 2 o o o 0 3 + + + 0 1 + o o 0 1 o + o 0 1 o o + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o o o 2 3 + + o 2 3 + o + 2 3 o + + 
Na2AcB crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted linear geometry to one Ac(1) and one B(1) atom. The Na(1)-Ac(1) bond length is 2.39 Å. The Na(1)-B(1) bond length is 2.39 Å. In the second Na site, Na(2) is bonded in a 1-coordinate geometry to one Ac(1) atom. The Na(2)-Ac(1) bond length is 2.39 Å. Ac(1) is bonded to one Na(1), one Na(2), and three equivalent B(1) atoms to form distorted corner-sharing AcNa2B3 trigonal bipyramids. All Ac(1)-B(1) bond lengths are 3.01 Å. B(1) is bonded in a 1-coordinate geometry to one Na(1) and three equivalent Ac(1) atoms.