data_Cs2YbPa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2YbPa
_chemical_formula_sum   'Cs2 Yb1 Pa1'
_cell_volume   226.68
_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  0.26  0.26  0.26  1.0
  Cs  Cs1  1  0.42  0.42  0.42  1.0
  Yb  Yb3  1  0.0  0.0  0.0  1.0
  Pa  Pa2  1  0.84  0.84  0.84  1.0

data_Cs2YbPa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   16.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2YbPa
_chemical_formula_sum   'Cs6 Yb3 Pa3'
_cell_volume   680.04
_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  0.58  1.0
  Cs  Cs1  3  0.0  0.0  0.74  1.0
  Yb  Yb2  3  0.0  0.0  0.0  1.0
  Pa  Pa3  3  0.0  0.0  0.16  1.0

Cs Cs Yb Pa
Cs Cs Yb Pa 0 1 o o o 2 3 - - - 
Cs2PaYb 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 one Cs(2), three equivalent Pa(1), and four equivalent Yb(1) atoms. The Cs(1)-Cs(2) bond length is 2.69 Å. All Cs(1)-Pa(1) bond lengths are 4.21 Å. There are three shorter (4.14 Å) and one longer (4.34 Å) Cs(1)-Yb(1) bond length. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Cs(1), three equivalent Pa(1), and three equivalent Yb(1) atoms. All Cs(2)-Pa(1) bond lengths are 4.21 Å. All Cs(2)-Yb(1) bond lengths are 4.21 Å. Pa(1) is bonded in a distorted single-bond geometry to three equivalent Cs(1), three equivalent Cs(2), and one Yb(1) atom. The Pa(1)-Yb(1) bond length is 2.69 Å. Yb(1) is bonded in a single-bond geometry to three equivalent Cs(2), four equivalent Cs(1), and one Pa(1) atom.