data_Zr2NiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   7.21
_cell_angle_alpha   108.47
_cell_angle_beta   108.47
_cell_angle_gamma   54.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiCl
_chemical_formula_sum   'Zr2 Ni1 Cl1'
_cell_volume   82.01
_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  Zr2  1  0.35  0.0  0.06  1.0
  Zr  Zr3  1  0.95  0.0  0.67  1.0
  Ni  Ni1  1  0.15  0.0  0.37  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2NiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.87
_cell_length_c   7.02
_cell_angle_alpha   76.98
_cell_angle_beta   75.37
_cell_angle_gamma   62.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiCl
_chemical_formula_sum   'Zr2 Ni1 Cl1'
_cell_volume   82.01
_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  0.0  0.28  0.67  1.0
  Zr  Zr1  1  0.0  0.29  0.06  1.0
  Ni  Ni2  1  0.0  0.78  0.37  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Zr Ni Cl
Zr2NiCl crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to three equivalent Ni(1) and one Cl(1) atom. There are a spread of Zr(1)-Ni(1) bond distances ranging from 2.53-3.54 Å. The Zr(1)-Cl(1) bond length is 1.28 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to three equivalent Ni(1) and one Cl(1) atom. There are a spread of Zr(2)-Ni(1) bond distances ranging from 2.53-3.54 Å. The Zr(2)-Cl(1) bond length is 2.32 Å. Ni(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), and one Cl(1) atom. The Ni(1)-Cl(1) bond length is 2.53 Å. Cl(1) is bonded in a distorted single-bond geometry to one Zr(1), one Zr(2), and one Ni(1) atom.