data_ScC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScC4
_chemical_formula_sum   'Sc4 C16'
_cell_volume   231.34
_cell_formula_units_Z   4
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  Sc16  1  0.19  0.19  0.19  1.0
  Sc  Sc17  1  0.33  0.67  0.67  1.0
  Sc  Sc18  1  0.67  0.33  0.67  1.0
  Sc  Sc19  1  0.67  0.67  0.33  1.0
  C  C0  1  0.63  0.63  0.63  1.0
  C  C1  1  0.77  0.23  0.23  1.0
  C  C2  1  0.23  0.77  0.23  1.0
  C  C3  1  0.23  0.23  0.77  1.0
  C  C4  1  0.0  0.0  0.07  1.0
  C  C5  1  0.0  0.0  0.67  1.0
  C  C6  1  0.0  0.07  0.0  1.0
  C  C7  1  0.0  0.67  0.0  1.0
  C  C8  1  0.07  0.0  0.0  1.0
  C  C9  1  0.67  0.0  0.0  1.0
  C  C10  1  0.87  0.0  0.78  1.0
  C  C11  1  0.0  0.87  0.08  1.0
  C  C12  1  0.0  0.78  0.87  1.0
  C  C13  1  0.87  0.08  0.0  1.0
  C  C14  1  0.78  0.87  0.0  1.0
  C  C15  1  0.08  0.0  0.87  1.0

data_ScC4
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.94
_cell_length_b   10.94
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ScC4
_chemical_formula_sum   'Sc12 C48'
_cell_volume   694.02
_cell_formula_units_Z   12
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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  0.1  0.55  0.22  1.0
  Sc  Sc1  3  0.0  0.0  0.19  1.0
  C  C2  9  0.02  0.9  0.98  1.0
  C  C3  9  0.02  0.51  0.74  1.0
  C  C4  9  0.04  0.02  0.02  1.0
  C  C5  9  0.11  0.22  0.89  1.0
  C  C6  9  0.12  0.02  0.88  1.0
  C  C7  3  0.0  0.0  0.63  1.0

Sc Sc Sc Sc C C C C C C C C C C C C C C C C
ScC4 is Tungsten structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three ScC4 clusters. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 3-coordinate geometry to three equivalent C(3) atoms. All Sc(1)-C(3) bond lengths are 1.22 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one C(1) and one C(4) atom. The Sc(2)-C(1) bond length is 2.26 Å. The Sc(2)-C(4) bond length is 2.22 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to three equivalent Sc(2) atoms. In the second C site, C(2) is bonded in a 1-coordinate geometry to one C(4) atom. The C(2)-C(4) bond length is 1.52 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one Sc(1), one C(5), one C(6), and two equivalent C(3) atoms. The C(3)-C(5) bond length is 1.24 Å. The C(3)-C(6) bond length is 0.93 Å. Both C(3)-C(3) bond lengths are 0.72 Å. In the fourth C site, C(4) is bonded in a 4-coordinate geometry to one Sc(2), one C(2), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-C(6) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a 4-coordinate geometry to one C(3), one C(4), and two equivalent C(6) atoms. Both C(5)-C(6) bond lengths are 1.37 Å. In the sixth C site, C(6) is bonded in a 1-coordinate geometry to one C(3), one C(4), and two equivalent C(5) atoms.