data_ScCr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCr5
_chemical_formula_sum   'Sc1 Cr5'
_cell_volume   80.12
_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  Sc5  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.27  0.57  0.57  1.0
  Cr  Cr1  1  0.71  0.71  0.71  1.0
  Cr  Cr2  1  0.57  0.27  0.57  1.0
  Cr  Cr3  1  0.57  0.57  0.27  1.0
  Cr  Cr4  1  0.27  0.27  0.27  1.0

data_ScCr5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScCr5
_chemical_formula_sum   'Sc3 Cr15'
_cell_volume   240.35
_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
  Cr  Cr1  9  0.2  0.1  0.53  1.0
  Cr  Cr2  3  0.0  0.0  0.29  1.0
  Cr  Cr3  3  0.0  0.0  0.73  1.0

Sc Cr Cr Cr Cr Cr
Sc Cr Cr Cr Cr Cr 0 4 - - o 0 4 - o o 0 4 o - o 0 2 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o - 0 3 - o o 0 3 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 5 o o o 0 1 o - - 0 1 o - o 0 1 o o - 1 3 o o o 1 4 o o o 1 2 - o o 1 5 o + o 1 5 o o + 1 5 o o o 2 4 o o + 2 3 o + o 2 5 + o o 2 5 o + o 2 5 o o + 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 + o o 4 5 o + o 4 5 o o o 
ScCr5 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 16-coordinate geometry to three equivalent Cr(2), four equivalent Cr(3), and nine equivalent Cr(1) atoms. All Sc(1)-Cr(2) bond lengths are 2.84 Å. There are three shorter (2.88 Å) and one longer (3.25 Å) Sc(1)-Cr(3) bond length. There are six shorter (2.97 Å) and three longer (3.05 Å) Sc(1)-Cr(1) bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to three equivalent Sc(1), one Cr(2), two equivalent Cr(1), and three equivalent Cr(3) atoms. The Cr(1)-Cr(2) bond length is 2.26 Å. Both Cr(1)-Cr(1) bond lengths are 1.42 Å. There is one shorter (2.47 Å) and two longer (2.97 Å) Cr(1)-Cr(3) bond lengths. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to three equivalent Sc(1), three equivalent Cr(1), and three equivalent Cr(3) atoms. All Cr(2)-Cr(3) bond lengths are 3.05 Å. In the third Cr site, Cr(3) is bonded in a 16-coordinate geometry to four equivalent Sc(1), three equivalent Cr(2), and nine equivalent Cr(1) atoms.