data_PaSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaSi2B
_chemical_formula_sum   'Pa1 Si2 B1'
_cell_volume   67.02
_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
  Pa  Pa1  1  0.22  0.22  0.22  1.0
  Si  Si2  1  0.84  0.84  0.84  1.0
  Si  Si3  1  0.61  0.61  0.61  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_PaSi2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PaSi2B
_chemical_formula_sum   'Pa3 Si6 B3'
_cell_volume   201.07
_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
  Pa  Pa0  3  0.0  0.0  0.78  1.0
  Si  Si1  3  0.0  0.0  0.16  1.0
  Si  Si2  3  0.0  0.0  0.39  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Pa Si Si B
Pa Si Si B 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 + + + 1 2 o + o 1 2 + o o 1 2 o o + 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
PaBSi2 crystallizes in the trigonal R3m space group. Pa(1) is bonded in a 10-coordinate geometry to four equivalent B(1), three equivalent Si(1), and three equivalent Si(2) atoms. There is one shorter (2.50 Å) and three longer (2.90 Å) Pa(1)-B(1) bond lengths. All Pa(1)-Si(1) bond lengths are 2.70 Å. All Pa(1)-Si(2) bond lengths are 2.70 Å. B(1) is bonded in a distorted linear geometry to four equivalent Pa(1) and one Si(1) atom. The B(1)-Si(1) bond length is 1.83 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted single-bond geometry to three equivalent Pa(1), one B(1), and one Si(2) atom. The Si(1)-Si(2) bond length is 2.50 Å. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to three equivalent Pa(1) and one Si(1) atom.