The crystal structure described by ZrTiCr4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Ti(1), three equivalent Cr(2), and nine equivalent Cr(3) atoms. Ti(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Ti(1), three equivalent Cr(1), and nine equivalent Cr(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Ti(1) and six equivalent Cr(3) atoms to form CrTi6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(1)Ti6Cr6 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to six equivalent Zr(1) and six equivalent Cr(3) atoms to form CrZr6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with two equivalent Cr(1)Ti6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. In the third Cr site, Cr(3) is bonded to three equivalent Zr(1), three equivalent Ti(1), one Cr(1), one Cr(2), and four equivalent Cr(3) atoms to form CrZr3Ti3Cr6 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr6 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr6 cuboctahedra, corners with fourteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr6 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. is represented by the CIF card [CIF]
data_ZrTiCr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.001
_cell_length_b   5.001
_cell_length_c   7.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   172.220
_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
  Zr  Zr0  1  0.667  0.333  0.935  1.0
  Zr  Zr1  1  0.333  0.667  0.065  1.0
  Ti  Ti2  1  0.333  0.667  0.444  1.0
  Ti  Ti3  1  0.667  0.333  0.556  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.831  0.169  0.259  1.0
  Cr  Cr7  1  0.831  0.662  0.259  1.0
  Cr  Cr8  1  0.338  0.169  0.259  1.0
  Cr  Cr9  1  0.169  0.831  0.741  1.0
  Cr  Cr10  1  0.169  0.338  0.741  1.0
  Cr  Cr11  1  0.662  0.831  0.741  1.0
[/CIF]
.
The crystal structure described by ZrTiCr4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Ti(1), three equivalent Cr(2), and nine equivalent Cr(3) atoms. Ti(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Ti(1), three equivalent Cr(1), and nine equivalent Cr(3) atoms. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Ti(1) and six equivalent Cr(3) atoms to form CrTi6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(1)Ti6Cr6 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. In the second Cr site, Cr(2) is bonded to six equivalent Zr(1) and six equivalent Cr(3) atoms to form CrZr6Cr6 cuboctahedra that share corners with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with two equivalent Cr(1)Ti6Cr6 cuboctahedra, and faces with eighteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. In the third Cr site, Cr(3) is bonded to three equivalent Zr(1), three equivalent Ti(1), one Cr(1), one Cr(2), and four equivalent Cr(3) atoms to form CrZr3Ti3Cr6 cuboctahedra that share corners with two equivalent Cr(1)Ti6Cr6 cuboctahedra, corners with two equivalent Cr(2)Zr6Cr6 cuboctahedra, corners with fourteen equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, edges with six equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra, faces with three equivalent Cr(1)Ti6Cr6 cuboctahedra, faces with three equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with twelve equivalent Cr(3)Zr3Ti3Cr6 cuboctahedra. is represented by the CIF card [CIF]
data_ZrTiCr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.001
_cell_length_b   5.001
_cell_length_c   7.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   172.220
_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
  Zr  Zr0  1  0.667  0.333  0.935  1.0
  Zr  Zr1  1  0.333  0.667  0.065  1.0
  Ti  Ti2  1  0.333  0.667  0.444  1.0
  Ti  Ti3  1  0.667  0.333  0.556  1.0
  Cr  Cr4  1  0.000  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.831  0.169  0.259  1.0
  Cr  Cr7  1  0.831  0.662  0.259  1.0
  Cr  Cr8  1  0.338  0.169  0.259  1.0
  Cr  Cr9  1  0.169  0.831  0.741  1.0
  Cr  Cr10  1  0.169  0.338  0.741  1.0
  Cr  Cr11  1  0.662  0.831  0.741  1.0
[/CIF]
.