data_TiCr2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.12
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Co
_chemical_formula_sum   'Ti1 Cr2 Co1'
_cell_volume   49.11
_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
  Cr  Cr1  1  0.38  0.56  0.19  1.0
  Cr  Cr2  1  0.38  0.56  0.51  1.0
  Co  Co0  1  0.0  0.0  0.85  1.0

data_TiCr2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.12
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2Co
_chemical_formula_sum   'Ti1 Cr2 Co1'
_cell_volume   49.11
_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
  Cr  Cr1  1  0.38  0.56  0.19  1.0
  Cr  Cr2  1  0.38  0.56  0.51  1.0
  Co  Co3  1  0.0  0.0  0.85  1.0

Ti Cr Cr Co
Ti Cr Cr Co 0 3 o o - 0 1 o - o 1 2 o o o 
TiCr2Co crystallizes in the triclinic P1 space group. Ti(1) is bonded in a single-bond geometry to four equivalent Cr(1) and one Co(1) atom. There are a spread of Ti(1)-Cr(1) bond distances ranging from 2.06-2.68 Å. The Ti(1)-Co(1) bond length is 0.84 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to four equivalent Ti(1) and one Cr(2) atom. The Cr(1)-Cr(2) bond length is 1.82 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Cr(2), and four equivalent Co(1) atoms. There are two shorter (2.76 Å) and two longer (3.12 Å) Cr(2)-Cr(2) bond lengths. There are a spread of Cr(2)-Co(1) bond distances ranging from 2.60-3.12 Å. Co(1) is bonded in a single-bond geometry to one Ti(1) and four equivalent Cr(2) atoms.