data_Ti2CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73
_cell_length_b   8.73
_cell_length_c   8.73
_cell_angle_alpha   18.15
_cell_angle_beta   18.15
_cell_angle_gamma   18.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuNi
_chemical_formula_sum   'Ti2 Cu1 Ni1'
_cell_volume   56.43
_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  Ti2  1  0.0  0.0  0.24  1.0
  Ti  Ti3  1  0.0  0.0  0.52  1.0
  Cu  Cu0  1  0.0  0.0  0.88  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_Ti2CuNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   2.75
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   100.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2CuNi
_chemical_formula_sum   'Ti4 Cu2 Ni2'
_cell_volume   112.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.48  1.0
  Ti  Ti1  2  0.0  0.0  0.76  1.0
  Cu  Cu2  2  0.0  0.0  0.12  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Ti Ti Cu Ni
Ti Ti Cu Ni 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o o 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 2 3 o o + 
Ti2NiCu crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ti(2) and one Ni(1) atom. The Ti(1)-Ti(2) bond length is 2.49 Å. The Ti(1)-Ni(1) bond length is 2.09 Å. In the second Ti site, Ti(2) is bonded to one Ti(1), six equivalent Ti(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing TiTi7Cu hexagonal bipyramids. All Ti(2)-Ti(2) bond lengths are 2.75 Å. The Ti(2)-Cu(1) bond length is 3.12 Å. Ni(1) is bonded in a linear geometry to one Ti(1) and one Cu(1) atom. The Ni(1)-Cu(1) bond length is 1.04 Å. Cu(1) is bonded in a single-bond geometry to one Ti(2) and one Ni(1) atom.