data_ZrTiCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   140.1
_cell_angle_beta   140.1
_cell_angle_gamma   57.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiCr2
_chemical_formula_sum   'Zr1 Ti1 Cr2'
_cell_volume   62.82
_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
  Zr  Zr3  1  0.83  0.0  0.35  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.7  1.0
  Cr  Cr1  1  0.0  0.83  0.35  1.0

data_ZrTiCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   5.36
_cell_angle_alpha   109.95
_cell_angle_beta   109.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiCr2
_chemical_formula_sum   'Zr1 Ti1 Cr2'
_cell_volume   62.82
_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
  Zr  Zr0  1  0.35  0.52  0.52  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.52  0.35  0.52  1.0
  Cr  Cr3  1  0.7  0.7  0.7  1.0

Zr Ti Cr Cr
ZrTiCr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrTiCr2 cluster. Zr(1) is bonded in a 2-coordinate geometry to one Cr(1) and one Cr(2) atom. The Zr(1)-Cr(1) bond length is 1.30 Å. The Zr(1)-Cr(2) bond length is 0.89 Å. Ti(1) is bonded in a distorted single-bond geometry to one Cr(1) atom. The Ti(1)-Cr(1) bond length is 1.63 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Ti(1) atom. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Zr(1) atom.