data_ScPaIr2
_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   ScPaIr2
_chemical_formula_sum   'Sc1 Pa1 Ir2'
_cell_volume   77.1
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Pa  Pa2  1  0.38  0.38  0.38  1.0
  Ir  Ir0  1  0.69  0.69  0.69  1.0
  Ir  Ir1  1  0.07  0.07  0.07  1.0

data_ScPaIr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScPaIr2
_chemical_formula_sum   'Sc3 Pa3 Ir6'
_cell_volume   231.31
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Pa  Pa1  3  0.0  0.0  0.62  1.0
  Ir  Ir2  3  0.0  0.0  0.31  1.0
  Ir  Ir3  3  0.0  0.0  0.93  1.0

Sc Pa Ir Ir
Sc Pa Ir Ir 0 3 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
PaScIr2 crystallizes in the trigonal R3m space group. Pa(1) is bonded in a 11-coordinate geometry to three equivalent Sc(1), four equivalent Ir(1), and four equivalent Ir(2) atoms. All Pa(1)-Sc(1) bond lengths are 2.81 Å. There are three shorter (2.77 Å) and one longer (3.64 Å) Pa(1)-Ir(1) bond length. There are three shorter (2.77 Å) and one longer (3.64 Å) Pa(1)-Ir(2) bond length. Sc(1) is bonded in a single-bond geometry to three equivalent Pa(1), one Ir(2), and four equivalent Ir(1) atoms. The Sc(1)-Ir(2) bond length is 0.79 Å. There are three shorter (2.77 Å) and one longer (3.64 Å) Sc(1)-Ir(1) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 8-coordinate geometry to four equivalent Pa(1) and four equivalent Sc(1) atoms. In the second Ir site, Ir(2) is bonded in a single-bond geometry to four equivalent Pa(1) and one Sc(1) atom.