data_ScC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.2
_cell_angle_alpha   99.23
_cell_angle_beta   99.23
_cell_angle_gamma   132.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScC4
_chemical_formula_sum   'Sc1 C4'
_cell_volume   49.81
_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  Sc4  1  0.0  0.0  0.0  1.0
  C  C0  1  0.29  0.58  0.0  1.0
  C  C1  1  0.58  0.15  0.0  1.0
  C  C2  1  0.43  0.14  0.68  1.0
  C  C3  1  0.14  0.57  0.68  1.0

data_ScC4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.2
_cell_length_c   4.2
_cell_angle_alpha   80.77
_cell_angle_beta   66.39
_cell_angle_gamma   66.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScC4
_chemical_formula_sum   'Sc1 C4'
_cell_volume   49.81
_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  Sc0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.14  0.28  0.32  1.0
  C  C2  1  0.15  0.43  -0.0  1.0
  C  C3  1  0.57  0.57  0.32  1.0
  C  C4  1  0.58  0.72  -0.0  1.0

Sc C C C C
Sc C C C C 0 1 - - o 0 1 o o o 0 2 - o o 0 2 o o o 0 3 o o - 1 4 o o - 2 3 o o - 
ScC4 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 1-coordinate geometry to two equivalent C(1), two equivalent C(2), and three equivalent C(3) atoms. There is one shorter (1.83 Å) and one longer (2.19 Å) Sc(1)-C(1) bond length. There is one shorter (2.05 Å) and one longer (2.24 Å) Sc(1)-C(2) bond length. There are a spread of Sc(1)-C(3) bond distances ranging from 2.22-2.85 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one C(4) atom. The C(1)-C(4) bond length is 1.37 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one C(3) atom. The C(2)-C(3) bond length is 1.37 Å. In the third C site, C(3) is bonded in a 5-coordinate geometry to three equivalent Sc(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.81 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(1) and one C(3) atom.