The compound described by ZrTiNi crystallizes in the monoclinic Pm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(2), one Ti(3), one Ti(4), two equivalent Ti(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Ni(1) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), one Ni(2), one Ni(3), and three equivalent Ni(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), one Ni(2), one Ni(3), and three equivalent Ni(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(2), one Ti(3), one Ti(4), two equivalent Ti(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Ni(1) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1); two equivalent Ni(1); two equivalent Ni(2); and two equivalent Ni(3) atoms. In the second Ti site, Ti(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(3); two equivalent Ti(4); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, edges with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. In the third Ti site, Ti(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(2); two equivalent Ti(4); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, edges with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. In the fourth Ti site, Ti(4) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(2); two equivalent Ti(3); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ni(2), and one Ni(3) atom to form distorted NiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, and faces with three equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Ti(1); two equivalent Ni(1); and two equivalent Ni(3) atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, edges with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. In the third Ni site, Ni(3) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Ti(1); two equivalent Ni(1); and two equivalent Ni(2) atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, edges with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. is represented by the CIF card [CIF]
data_ZrTiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   5.231
_cell_length_c   8.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.564
_symmetry_Int_Tables_number   1
_cell_volume   199.796
_cell_formula_units_Z   4
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  0.322  0.321  0.569  1.0
  Zr  Zr1  1  0.655  0.655  0.458  1.0
  Zr  Zr2  1  0.655  0.655  0.042  1.0
  Zr  Zr3  1  0.322  0.321  0.931  1.0
  Ti  Ti4  1  0.861  0.861  0.750  1.0
  Ti  Ti5  1  0.157  0.662  0.250  1.0
  Ti  Ti6  1  0.662  0.156  0.250  1.0
  Ti  Ti7  1  0.168  0.170  0.250  1.0
  Ni  Ni8  1  0.001  0.001  0.501  1.0
  Ni  Ni9  1  0.001  0.001  0.999  1.0
  Ni  Ni10  1  0.841  0.355  0.750  1.0
  Ni  Ni11  1  0.356  0.841  0.750  1.0
[/CIF]
.
The compound described by ZrTiNi crystallizes in the monoclinic Pm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(2), one Ti(3), one Ti(4), two equivalent Ti(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Ni(1) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), one Ni(2), one Ni(3), and three equivalent Ni(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Ti(4), one Ni(2), one Ni(3), and three equivalent Ni(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(2), one Ti(3), one Ti(4), two equivalent Ti(1), two equivalent Ni(2), two equivalent Ni(3), and three equivalent Ni(1) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1); two equivalent Ni(1); two equivalent Ni(2); and two equivalent Ni(3) atoms. In the second Ti site, Ti(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(3); two equivalent Ti(4); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, edges with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. In the third Ti site, Ti(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(2); two equivalent Ti(4); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, edges with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. In the fourth Ti site, Ti(4) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Ti(2); two equivalent Ti(3); and two equivalent Ni(1) atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, faces with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Ti(1), one Ti(2), one Ti(3), one Ti(4), one Ni(2), and one Ni(3) atom to form distorted NiZr6Ti4Ni2 cuboctahedra that share corners with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with three equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, and faces with three equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Ti(1); two equivalent Ni(1); and two equivalent Ni(3) atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, edges with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. In the third Ni site, Ni(3) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Ti(1); two equivalent Ni(1); and two equivalent Ni(2) atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with two equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra, edges with two equivalent Ni(3)Zr6Ti2Ni4 cuboctahedra, edges with four equivalent Ti(3)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(2)Zr6Ti4Ni2 cuboctahedra, faces with two equivalent Ti(4)Zr6Ti4Ni2 cuboctahedra, faces with four equivalent Ni(2)Zr6Ti2Ni4 cuboctahedra, and faces with six equivalent Ni(1)Zr6Ti4Ni2 cuboctahedra. is represented by the CIF card [CIF]
data_ZrTiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.214
_cell_length_b   5.231
_cell_length_c   8.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.564
_symmetry_Int_Tables_number   1
_cell_volume   199.796
_cell_formula_units_Z   4
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  0.322  0.321  0.569  1.0
  Zr  Zr1  1  0.655  0.655  0.458  1.0
  Zr  Zr2  1  0.655  0.655  0.042  1.0
  Zr  Zr3  1  0.322  0.321  0.931  1.0
  Ti  Ti4  1  0.861  0.861  0.750  1.0
  Ti  Ti5  1  0.157  0.662  0.250  1.0
  Ti  Ti6  1  0.662  0.156  0.250  1.0
  Ti  Ti7  1  0.168  0.170  0.250  1.0
  Ni  Ni8  1  0.001  0.001  0.501  1.0
  Ni  Ni9  1  0.001  0.001  0.999  1.0
  Ni  Ni10  1  0.841  0.355  0.750  1.0
  Ni  Ni11  1  0.356  0.841  0.750  1.0
[/CIF]
.