data_ZrTa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   145.51
_cell_angle_beta   130.62
_cell_angle_gamma   61.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Ni
_chemical_formula_sum   'Zr1 Ta2 Ni1'
_cell_volume   70.12
_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  0.0  0.0  0.71  1.0
  Ta  Ta1  1  0.0  0.29  0.5  1.0
  Ta  Ta2  1  0.63  0.0  0.21  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_ZrTa2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.58
_cell_length_c   5.48
_cell_angle_alpha   114.69
_cell_angle_beta   107.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Ni
_chemical_formula_sum   'Zr1 Ta2 Ni1'
_cell_volume   70.12
_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  0.29  0.29  0.29  1.0
  Ta  Ta1  1  0.42  0.79  0.42  1.0
  Ta  Ta2  1  0.5  0.79  0.79  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Zr Ta Ta Ni
Zr Ta Ta Ni 0 3 o o + 0 2 - o o 1 2 - o o 1 3 o o o 
ZrTa2Ni crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one Ta(1), two equivalent Ta(2), and one Ni(1) atom. The Zr(1)-Ta(1) bond length is 2.60 Å. There is one shorter (2.11 Å) and one longer (2.65 Å) Zr(1)-Ta(2) bond length. The Zr(1)-Ni(1) bond length is 1.60 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to one Zr(1), one Ta(2), and two equivalent Ni(1) atoms. The Ta(1)-Ta(2) bond length is 1.97 Å. There is one shorter (1.70 Å) and one longer (2.26 Å) Ta(1)-Ni(1) bond length. In the second Ta site, Ta(2) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Ta(1), and one Ni(1) atom. The Ta(2)-Ni(1) bond length is 2.83 Å. Ni(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ta(2), and two equivalent Ta(1) atoms.