data_CsPaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPaB2
_chemical_formula_sum   'Cs1 Pa1 B2'
_cell_volume   77.39
_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  Cs2  1  0.0  0.0  0.0  1.0
  Pa  Pa3  1  0.38  0.38  0.38  1.0
  B  B0  1  0.07  0.07  0.07  1.0
  B  B1  1  0.69  0.69  0.69  1.0

data_CsPaB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsPaB2
_chemical_formula_sum   'Cs3 Pa3 B6'
_cell_volume   232.17
_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
  Pa  Pa1  3  0.0  0.0  0.62  1.0
  B  B2  3  0.0  0.0  0.31  1.0
  B  B3  3  0.0  0.0  0.93  1.0

Cs Pa B B
Cs Pa B B 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - 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 - 2 3 o - - 2 3 - o - 2 3 - - o 
CsPaB2 crystallizes in the trigonal R3m space group. Cs(1) is bonded in a single-bond geometry to three equivalent Pa(1), one B(1), and four equivalent B(2) atoms. All Cs(1)-Pa(1) bond lengths are 2.82 Å. The Cs(1)-B(1) bond length is 0.86 Å. There are three shorter (2.78 Å) and one longer (3.62 Å) Cs(1)-B(2) bond length. Pa(1) is bonded in a 9-coordinate geometry to three equivalent Cs(1), three equivalent B(1), and three equivalent B(2) atoms. All Pa(1)-B(1) bond lengths are 2.78 Å. All Pa(1)-B(2) bond lengths are 2.78 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Cs(1) and three equivalent Pa(1) atoms. In the second B site, B(2) is bonded to four equivalent Cs(1) and three equivalent Pa(1) atoms to form a mixture of distorted edge and corner-sharing BCs4Pa3 hexagonal pyramids.