data_CsBaSr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBaSr3
_chemical_formula_sum   'Cs1 Ba1 Sr3'
_cell_volume   318.27
_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  Ba4  1  0.41  0.41  0.41  1.0
  Sr  Sr1  1  0.0  0.41  0.0  1.0
  Sr  Sr2  1  0.0  0.0  0.41  1.0
  Sr  Sr3  1  0.41  0.0  0.0  1.0

data_CsBaSr3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsBaSr3
_chemical_formula_sum   'Cs3 Ba3 Sr9'
_cell_volume   954.8
_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  0.41  1.0
  Sr  Sr2  9  0.2  0.39  0.8  1.0

Cs Ba Sr Sr Sr
Cs Ba Sr Sr Sr 0 4 o o o 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 2 o o o 1 2 o o + 1 2 + o o 1 4 o o o 1 4 o o + 1 4 o + o 
CsBaSr3 crystallizes in the trigonal R3m space group. Cs(1) is bonded to six equivalent Sr(1) atoms to form distorted corner-sharing CsSr6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.82 Å) and three longer (4.00 Å) Cs(1)-Sr(1) bond lengths. Ba(1) is bonded in a 3-coordinate geometry to three equivalent Sr(1) atoms. All Ba(1)-Sr(1) bond lengths are 4.00 Å. Sr(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ba(1) atom.