data_Cs2PrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2PrGa
_chemical_formula_sum   'Cs2 Pr1 Ga1'
_cell_volume   173.41
_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  0.21  0.21  0.21  1.0
  Cs  Cs1  1  0.64  0.64  0.64  1.0
  Pr  Pr3  1  0.43  0.43  0.43  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0

data_Cs2PrGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2PrGa
_chemical_formula_sum   'Cs6 Pr3 Ga3'
_cell_volume   520.24
_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  0.36  1.0
  Cs  Cs1  3  0.0  0.0  0.79  1.0
  Pr  Pr2  3  0.0  0.0  0.57  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

Cs Cs Pr Ga
Cs Cs Pr Ga 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o + 2 3 o + o 2 3 + o o 
Cs2PrGa 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 2-coordinate geometry to four equivalent Pr(1) and four equivalent Ga(1) atoms. There is one shorter (3.27 Å) and three longer (4.06 Å) Cs(1)-Pr(1) bond lengths. There is one shorter (3.27 Å) and three longer (4.06 Å) Cs(1)-Ga(1) bond lengths. In the second Cs site, Cs(2) is bonded to four equivalent Pr(1) and three equivalent Ga(1) atoms to form a mixture of distorted corner and edge-sharing CsPr4Ga3 trigonal pyramids. There is one shorter (3.27 Å) and three longer (4.06 Å) Cs(2)-Pr(1) bond lengths. All Cs(2)-Ga(1) bond lengths are 3.64 Å. Pr(1) is bonded in a distorted linear geometry to four equivalent Cs(1), four equivalent Cs(2), and three equivalent Ga(1) atoms. All Pr(1)-Ga(1) bond lengths are 3.88 Å. Ga(1) is bonded in a 10-coordinate geometry to three equivalent Cs(2), four equivalent Cs(1), and three equivalent Pr(1) atoms.