data_Cs2PrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2PrBi
_chemical_formula_sum   'Cs2 Pr1 Bi1'
_cell_volume   187.25
_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  Cs1  1  0.81  0.81  0.81  1.0
  Cs  Cs2  1  0.27  0.27  0.27  1.0
  Pr  Pr3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.54  0.54  0.54  1.0

data_Cs2PrBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   15.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2PrBi
_chemical_formula_sum   'Cs6 Pr3 Bi3'
_cell_volume   561.76
_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  0.19  1.0
  Cs  Cs1  3  0.0  0.0  0.73  1.0
  Pr  Pr2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.46  1.0

Cs Cs Pr Bi
Cs Cs Pr Bi 0 3 o o + 0 3 o + o 0 3 + o o 0 3 o o o 0 1 o + + 0 1 + o + 0 1 + + o 0 2 + + + 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 - - o 2 3 - o - 2 3 o - - 
Cs2PrBi 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 8-coordinate geometry to four equivalent Pr(1) and four equivalent Bi(1) atoms. There is one shorter (2.97 Å) and three longer (4.35 Å) Cs(1)-Pr(1) bond lengths. There are three shorter (3.84 Å) and one longer (4.25 Å) Cs(1)-Bi(1) bond length. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to four equivalent Pr(1) and four equivalent Bi(1) atoms. There are three shorter (3.84 Å) and one longer (4.25 Å) Cs(2)-Pr(1) bond length. There are three shorter (3.84 Å) and one longer (4.25 Å) Cs(2)-Bi(1) bond length. Pr(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and four equivalent Cs(2) atoms. Bi(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cs(1) and four equivalent Cs(2) atoms.