data_Hf3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   147.52
_cell_angle_beta   124.64
_cell_angle_gamma   65.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3C
_chemical_formula_sum   'Hf3 C1'
_cell_volume   72.79
_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
  Hf  Hf1  1  0.54  0.0  0.62  1.0
  Hf  Hf2  1  0.0  0.0  0.62  1.0
  Hf  Hf3  1  0.0  0.56  0.01  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_Hf3C
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.11
_cell_length_c   5.5
_cell_angle_alpha   117.68
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3C
_chemical_formula_sum   'Hf3 C1'
_cell_volume   72.79
_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
  Hf  Hf0  1  0.38  0.38  0.38  1.0
  Hf  Hf1  1  0.92  0.38  0.92  1.0
  Hf  Hf2  1  0.99  0.55  0.55  1.0
  C  C3  1  0.0  0.0  0.0  1.0

Hf Hf Hf C
Hf3C crystallizes in the triclinic P1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to two equivalent C(1) atoms. There is one shorter (2.19 Å) and one longer (2.98 Å) Hf(1)-C(1) bond length. In the second Hf site, Hf(2) is bonded in a 1-coordinate geometry to two equivalent Hf(3) and one C(1) atom. There is one shorter (1.71 Å) and one longer (1.87 Å) Hf(2)-Hf(3) bond length. The Hf(2)-C(1) bond length is 2.07 Å. In the third Hf site, Hf(3) is bonded in a 3-coordinate geometry to two equivalent Hf(2) and one C(1) atom. The Hf(3)-C(1) bond length is 2.47 Å. C(1) is bonded in a 4-coordinate geometry to one Hf(2), one Hf(3), and two equivalent Hf(1) atoms.