data_TiNbCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   2.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbCo2
_chemical_formula_sum   'Ti1 Nb1 Co2'
_cell_volume   54.62
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.85  0.0  0.0  1.0
  Co  Co0  1  0.43  0.68  0.43  1.0
  Co  Co1  1  0.43  0.32  0.43  1.0

data_TiNbCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   99.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbCo2
_chemical_formula_sum   'Ti1 Nb1 Co2'
_cell_volume   54.62
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.85  0.0  1.0
  Co  Co2  1  0.43  0.43  0.32  1.0
  Co  Co3  1  0.43  0.43  0.68  1.0

Ti Nb Co Co
TiNbCo2 crystallizes in the triclinic P1 space group. Ti(1) is bonded in a distorted single-bond geometry to one Nb(1), two equivalent Co(1), and two equivalent Co(2) atoms. The Ti(1)-Nb(1) bond length is 0.65 Å. There is one shorter (2.80 Å) and one longer (3.01 Å) Ti(1)-Co(1) bond length. There is one shorter (2.48 Å) and one longer (2.71 Å) Ti(1)-Co(2) bond length. Nb(1) is bonded in a distorted single-bond geometry to one Ti(1), two equivalent Co(1), and two equivalent Co(2) atoms. There is one shorter (2.48 Å) and one longer (2.71 Å) Nb(1)-Co(1) bond length. There is one shorter (2.80 Å) and one longer (3.01 Å) Nb(1)-Co(2) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Nb(1), two equivalent Co(1), and two equivalent Co(2) atoms. Both Co(1)-Co(1) bond lengths are 2.85 Å. There is one shorter (1.58 Å) and one longer (2.83 Å) Co(1)-Co(2) bond length. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Nb(1), two equivalent Co(1), and two equivalent Co(2) atoms. Both Co(2)-Co(2) bond lengths are 2.85 Å.