data_TiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   5.93
_cell_angle_alpha   108.12
_cell_angle_beta   108.12
_cell_angle_gamma   34.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2
_chemical_formula_sum   'Ti2 Cr4'
_cell_volume   78.02
_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
  Ti  Ti4  1  0.87  0.0  0.01  1.0
  Ti  Ti5  1  0.65  0.0  0.59  1.0
  Cr  Cr0  1  0.92  0.0  0.71  1.0
  Cr  Cr1  1  0.03  0.0  0.8  1.0
  Cr  Cr2  1  0.59  0.0  0.89  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

data_TiCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.95
_cell_length_c   5.93
_cell_angle_alpha   108.12
_cell_angle_beta   90.0
_cell_angle_gamma   107.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr2
_chemical_formula_sum   'Ti2 Cr4'
_cell_volume   78.02
_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
  Ti  Ti0  1  0.0  0.13  0.99  1.0
  Ti  Ti1  1  0.0  0.35  0.41  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.08  0.29  1.0
  Cr  Cr4  1  0.0  0.41  0.11  1.0
  Cr  Cr5  1  0.0  0.97  0.2  1.0

Ti Ti Cr Cr Cr Cr
Ti Ti Cr Cr Cr Cr 0 5 + o o 0 4 o o - 1 2 o o o 2 3 + o o 
TiCr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TiCr2 cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one Cr(4) atom. The Ti(1)-Cr(3) bond length is 1.34 Å. The Ti(1)-Cr(4) bond length is 0.67 Å. In the second Ti site, Ti(2) is bonded in a distorted L-shaped geometry to one Cr(1) and one Cr(3) atom. The Ti(2)-Cr(1) bond length is 1.34 Å. The Ti(2)-Cr(3) bond length is 1.86 Å. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one Cr(2) atom. The Cr(1)-Cr(2) bond length is 0.63 Å. In the second Cr site, Cr(2) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one Cr(4) atom. The Cr(2)-Cr(4) bond length is 1.24 Å. In the third Cr site, Cr(3) is bonded in a distorted L-shaped geometry to one Ti(1) and one Ti(2) atom. In the fourth Cr site, Cr(4) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one Cr(2) atom.