data_Sc3IrC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   5.63
_cell_angle_alpha   96.13
_cell_angle_beta   96.13
_cell_angle_gamma   130.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3IrC4
_chemical_formula_sum   'Sc6 Ir2 C8'
_cell_volume   187.92
_cell_formula_units_Z   2
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  0.24  0.0  0.15  1.0
  Sc  Sc1  1  0.09  0.35  0.72  1.0
  Sc  Sc2  1  0.81  0.81  0.0  1.0
  Sc  Sc3  1  0.09  0.65  0.72  1.0
  Sc  Sc4  1  0.94  0.0  0.29  1.0
  Sc  Sc5  1  0.81  0.19  0.0  1.0
  Ir  Ir6  1  0.13  0.0  0.48  1.0
  Ir  Ir7  1  0.05  0.0  0.96  1.0
  C  C8  1  0.94  0.58  0.99  1.0
  C  C9  1  0.94  0.42  0.99  1.0
  C  C10  1  0.24  0.58  0.44  1.0
  C  C11  1  0.24  0.42  0.44  1.0
  C  C12  1  0.52  0.57  0.16  1.0
  C  C13  1  0.66  0.43  0.28  1.0
  C  C14  1  0.52  0.43  0.16  1.0
  C  C15  1  0.66  0.57  0.28  1.0

data_Sc3IrC4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   6.76
_cell_angle_alpha   83.87
_cell_angle_beta   65.4
_cell_angle_gamma   75.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3IrC4
_chemical_formula_sum   'Sc6 Ir2 C8'
_cell_volume   187.92
_cell_formula_units_Z   2
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  0.15  0.76  1.0
  Sc  Sc1  1  0.0  0.29  0.06  1.0
  Sc  Sc2  1  0.19  0.0  0.0  1.0
  Sc  Sc3  1  0.35  0.72  0.56  1.0
  Sc  Sc4  1  0.65  0.72  0.26  1.0
  Sc  Sc5  1  0.81  0.0  0.37  1.0
  Ir  Ir6  1  0.0  0.48  0.87  1.0
  Ir  Ir7  1  0.0  0.96  0.95  1.0
  C  C8  1  0.42  0.44  0.34  1.0
  C  C9  1  0.42  0.99  0.64  1.0
  C  C10  1  0.43  0.16  0.06  1.0
  C  C11  1  0.43  0.28  0.91  1.0
  C  C12  1  0.57  0.16  0.91  1.0
  C  C13  1  0.57  0.28  0.76  1.0
  C  C14  1  0.58  0.44  0.18  1.0
  C  C15  1  0.58  0.99  0.47  1.0

Sc Sc Sc Sc Sc Sc Ir Ir C C C C C C C C
Sc Sc Sc Sc Sc Sc Ir Ir C C C C C C C C 0 7 o o - 1 5 - o + 1 10 o o o 1 3 o o o 1 9 - o o 1 11 o o o 2 7 + + - 2 4 o + o 3 8 - o o 3 10 o o o 3 9 - o o 4 6 + o o 5 9 o o - 8 9 o o o 10 11 o o o 12 14 o o o 12 15 o o o 13 15 o o o 13 14 o o o 14 15 o o o 
Sc3IrC4 crystallizes in the triclinic P1 space group. There are six inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Ir(2), one C(1), one C(6), and one C(7) atom. The Sc(1)-Ir(2) bond length is 1.58 Å. The Sc(1)-C(1) bond length is 2.11 Å. The Sc(1)-C(6) bond length is 2.31 Å. The Sc(1)-C(7) bond length is 2.16 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one C(2), one C(4), and one C(5) atom. The Sc(2)-C(2) bond length is 2.09 Å. The Sc(2)-C(4) bond length is 1.87 Å. The Sc(2)-C(5) bond length is 2.96 Å. In the third Sc site, Sc(3) is bonded in a distorted single-bond geometry to one Ir(2), one C(1), one C(5), and one C(8) atom. The Sc(3)-Ir(2) bond length is 1.31 Å. The Sc(3)-C(1) bond length is 2.24 Å. The Sc(3)-C(5) bond length is 1.98 Å. The Sc(3)-C(8) bond length is 2.18 Å. In the fourth Sc site, Sc(4) is bonded in a 2-coordinate geometry to one C(1), one C(3), and one C(6) atom. The Sc(4)-C(1) bond length is 1.87 Å. The Sc(4)-C(3) bond length is 2.09 Å. The Sc(4)-C(6) bond length is 2.96 Å. In the fifth Sc site, Sc(5) is bonded in a 1-coordinate geometry to one Ir(1), one C(4), one C(5), and one C(8) atom. The Sc(5)-Ir(1) bond length is 1.58 Å. The Sc(5)-C(4) bond length is 2.11 Å. The Sc(5)-C(5) bond length is 2.31 Å. The Sc(5)-C(8) bond length is 2.16 Å. In the sixth Sc site, Sc(6) is bonded in a single-bond geometry to one C(2) and one C(6) atom. The Sc(6)-C(2) bond length is 1.20 Å. The Sc(6)-C(6) bond length is 2.82 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 1-coordinate geometry to one Sc(5) and one C(8) atom. The Ir(1)-C(8) bond length is 2.49 Å. In the second Ir site, Ir(2) is bonded in a water-like geometry to one Sc(1) and one Sc(3) atom. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(3), one Sc(4), and one C(2) atom. The C(1)-C(2) bond length is 1.12 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one Sc(2), one Sc(6), and one C(1) atom. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one Sc(4) and one C(4) atom. The C(3)-C(4) bond length is 1.12 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(5), and one C(3) atom. In the fifth C site, C(5) is bonded in a 5-coordinate geometry to one Sc(2), one Sc(3), one Sc(5), one C(7), and one C(8) atom. The C(5)-C(7) bond length is 1.01 Å. The C(5)-C(8) bond length is 1.13 Å. In the sixth C site, C(6) is bonded in a 5-coordinate geometry to one Sc(1), one Sc(4), one Sc(6), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.13 Å. The C(6)-C(8) bond length is 1.01 Å. In the seventh C site, C(7) is bonded in a 4-coordinate geometry to one Sc(1), one C(5), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 0.91 Å. In the eighth C site, C(8) is bonded in a 6-coordinate geometry to one Sc(3), one Sc(5), one Ir(1), one C(5), one C(6), and one C(7) atom.