data_Cs2TiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2TiSn
_chemical_formula_sum   'Cs2 Ti1 Sn1'
_cell_volume   178.61
_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  0.7  0.7  0.7  1.0
  Cs  Cs1  1  0.23  0.23  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.47  0.47  0.47  1.0

data_Cs2TiSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   15.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2TiSn
_chemical_formula_sum   'Cs6 Ti3 Sn3'
_cell_volume   535.83
_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  0.3  1.0
  Cs  Cs1  3  0.0  0.0  0.77  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Sn  Sn3  3  0.0  0.0  0.53  1.0

Cs Cs Ti Sn
Cs2TiSn is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to four equivalent Ti(1) and four equivalent Sn(1) atoms. There are three shorter (3.70 Å) and one longer (4.57 Å) Cs(1)-Ti(1) bond length. There is one shorter (3.64 Å) and three longer (3.95 Å) Cs(1)-Sn(1) bond lengths. In the second Cs site, Cs(2) is bonded in a distorted body-centered cubic geometry to four equivalent Ti(1) and four equivalent Sn(1) atoms. There is one shorter (3.64 Å) and three longer (3.95 Å) Cs(2)-Ti(1) bond lengths. There is one shorter (3.64 Å) and three longer (3.95 Å) Cs(2)-Sn(1) bond lengths. Ti(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1) and four equivalent Cs(2) atoms. Sn(1) is bonded in a body-centered cubic geometry to four equivalent Cs(1) and four equivalent Cs(2) atoms.