data_Sc5P24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   8.57
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5P24
_chemical_formula_sum   'Sc5 P24'
_cell_volume   484.61
_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  Sc24  1  0.92  0.08  0.92  1.0
  Sc  Sc25  1  0.08  0.92  0.92  1.0
  Sc  Sc26  1  0.92  0.92  0.08  1.0
  Sc  Sc27  1  0.03  0.03  0.03  1.0
  Sc  Sc28  1  0.0  0.0  0.0  1.0
  P  P0  1  0.87  0.13  0.47  1.0
  P  P1  1  0.13  0.87  0.47  1.0
  P  P2  1  0.87  0.87  0.42  1.0
  P  P3  1  0.08  0.08  0.47  1.0
  P  P4  1  0.87  0.42  0.87  1.0
  P  P5  1  0.08  0.47  0.08  1.0
  P  P6  1  0.13  0.47  0.87  1.0
  P  P7  1  0.87  0.47  0.13  1.0
  P  P8  1  0.47  0.13  0.87  1.0
  P  P9  1  0.47  0.87  0.13  1.0
  P  P10  1  0.47  0.08  0.08  1.0
  P  P11  1  0.42  0.87  0.87  1.0
  P  P12  1  0.89  0.11  0.22  1.0
  P  P13  1  0.11  0.89  0.22  1.0
  P  P14  1  0.84  0.84  0.72  1.0
  P  P15  1  0.11  0.11  0.67  1.0
  P  P16  1  0.84  0.72  0.84  1.0
  P  P17  1  0.11  0.67  0.11  1.0
  P  P18  1  0.11  0.22  0.89  1.0
  P  P19  1  0.89  0.22  0.11  1.0
  P  P20  1  0.22  0.11  0.89  1.0
  P  P21  1  0.22  0.89  0.11  1.0
  P  P22  1  0.67  0.11  0.11  1.0
  P  P23  1  0.72  0.84  0.84  1.0

data_Sc5P24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.0
_cell_length_b   14.0
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc5P24
_chemical_formula_sum   'Sc15 P72'
_cell_volume   1453.84
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.11  0.05  0.97  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.03  1.0
  P  P3  18  0.04  0.19  0.07  1.0
  P  P4  18  0.05  0.35  0.82  1.0
  P  P5  9  0.03  0.52  0.39  1.0
  P  P6  9  0.04  0.08  0.8  1.0
  P  P7  9  0.04  0.52  0.63  1.0
  P  P8  9  0.2  0.4  0.88  1.0

Sc Sc Sc Sc Sc P P P P P P P P P P P P P P P P P P P P P P P P
Sc5P24 crystallizes in the trigonal R3m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Sc(3), one P(2), one P(3), two equivalent P(4), and two equivalent P(5) atoms. The Sc(1)-Sc(3) bond length is 1.33 Å. The Sc(1)-P(2) bond length is 3.21 Å. The Sc(1)-P(3) bond length is 2.78 Å. Both Sc(1)-P(4) bond lengths are 1.86 Å. Both Sc(1)-P(5) bond lengths are 1.89 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Sc(3) atom. The Sc(2)-Sc(3) bond length is 0.25 Å. In the third Sc site, Sc(3) is bonded in a single-bond geometry to one Sc(2), three equivalent Sc(1), and three equivalent P(5) atoms. All Sc(3)-P(5) bond lengths are 1.95 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to one P(2), one P(3), one P(4), and one P(6) atom. The P(1)-P(2) bond length is 2.08 Å. The P(1)-P(3) bond length is 1.93 Å. The P(1)-P(4) bond length is 2.15 Å. The P(1)-P(6) bond length is 2.26 Å. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Sc(1), one P(3), one P(5), one P(6), and two equivalent P(1) atoms. The P(2)-P(3) bond length is 1.79 Å. The P(2)-P(5) bond length is 2.80 Å. The P(2)-P(6) bond length is 2.08 Å. In the third P site, P(3) is bonded in a 7-coordinate geometry to one Sc(1), one P(2), one P(6), two equivalent P(1), and two equivalent P(4) atoms. The P(3)-P(6) bond length is 1.52 Å. Both P(3)-P(4) bond lengths are 2.39 Å. In the fourth P site, P(4) is bonded in a distorted single-bond geometry to one Sc(1), one P(1), one P(3), and one P(6) atom. The P(4)-P(6) bond length is 1.78 Å. In the fifth P site, P(5) is bonded in a 3-coordinate geometry to one Sc(3), two equivalent Sc(1), and one P(2) atom. In the sixth P site, P(6) is bonded in a 6-coordinate geometry to one P(2), one P(3), two equivalent P(1), and two equivalent P(4) atoms.