data_CsBa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBa3
_chemical_formula_sum   'Cs1 Ba3'
_cell_volume   284.68
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.61  0.61  0.61  1.0
  Ba  Ba2  1  0.83  0.83  0.83  1.0
  Ba  Ba3  1  0.22  0.22  0.22  1.0

data_CsBa3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   18.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsBa3
_chemical_formula_sum   'Cs3 Ba9'
_cell_volume   854.05
_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  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.17  1.0
  Ba  Ba2  3  0.0  0.0  0.39  1.0
  Ba  Ba3  3  0.0  0.0  0.78  1.0

Cs Ba Ba Ba
CsBa3 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 1-coordinate geometry to one Ba(2), three equivalent Ba(1), and four equivalent Ba(3) atoms. The Cs(1)-Ba(2) bond length is 3.04 Å. All Cs(1)-Ba(1) bond lengths are 4.38 Å. There is one shorter (4.00 Å) and three longer (4.72 Å) Cs(1)-Ba(3) bond lengths. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to three equivalent Cs(1), three equivalent Ba(3), and four equivalent Ba(2) atoms. All Ba(1)-Ba(3) bond lengths are 4.38 Å. There is one shorter (4.00 Å) and three longer (4.72 Å) Ba(1)-Ba(2) bond lengths. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Cs(1), three equivalent Ba(3), and four equivalent Ba(1) atoms. All Ba(2)-Ba(3) bond lengths are 4.38 Å. In the third Ba site, Ba(3) is bonded in a distorted single-bond geometry to four equivalent Cs(1), three equivalent Ba(1), and three equivalent Ba(2) atoms.