data_CsNa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNa3
_chemical_formula_sum   'Cs1 Na3'
_cell_volume   211.8
_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
  Cs  Cs0  1  0.73  0.73  0.73  1.0
  Na  Na1  1  0.1  0.1  0.1  1.0
  Na  Na2  1  0.37  0.37  0.37  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0

data_CsNa3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   16.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsNa3
_chemical_formula_sum   'Cs3 Na9'
_cell_volume   635.39
_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
  Cs  Cs0  3  0.0  0.0  0.27  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Na  Na2  3  0.0  0.0  0.63  1.0
  Na  Na3  3  0.0  0.0  0.9  1.0

Cs Na Na Na
Cs Na Na Na 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 3 + + + 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
CsNa3 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), three equivalent Na(2), and four equivalent Na(3) atoms. All Cs(1)-Na(1) bond lengths are 3.90 Å. All Cs(1)-Na(2) bond lengths are 3.90 Å. There are three shorter (4.00 Å) and one longer (4.41 Å) Cs(1)-Na(3) bond length. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one Na(3) atom. The Na(1)-Na(3) bond length is 1.58 Å. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to three equivalent Cs(1) atoms. In the third Na site, Na(3) is bonded in a single-bond geometry to four equivalent Cs(1) and one Na(1) atom.