data_Zr2InNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InNi
_chemical_formula_sum   'Zr2 In1 Ni1'
_cell_volume   77.45
_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  0.54  0.54  0.74  1.0
  Zr  Zr3  1  0.54  0.54  0.42  1.0
  In  In0  1  0.0  0.0  0.08  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_Zr2InNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2InNi
_chemical_formula_sum   'Zr4 In2 Ni2'
_cell_volume   154.89
_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
  Zr  Zr0  2  0.04  0.5  0.42  1.0
  Zr  Zr1  2  0.04  0.5  0.74  1.0
  In  In2  2  0.0  0.0  0.08  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Zr Zr In Ni
Zr Zr In Ni 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 0 + o o 0 0 o + o 0 1 o o o 0 2 + + + 1 1 + o o 1 1 o + o 1 2 + + o 2 3 o o o 
Zr2NiIn crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Zr(2), four equivalent Zr(1), and four equivalent Ni(1) atoms. The Zr(1)-Zr(2) bond length is 2.60 Å. All Zr(1)-Zr(1) bond lengths are 3.08 Å. There are a spread of Zr(1)-Ni(1) bond distances ranging from 2.91-3.16 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Zr(2), and four equivalent In(1) atoms. All Zr(2)-Zr(2) bond lengths are 3.08 Å. There are a spread of Zr(2)-In(1) bond distances ranging from 3.43-3.64 Å. Ni(1) is bonded in a single-bond geometry to four equivalent Zr(1) and one In(1) atom. The Ni(1)-In(1) bond length is 0.67 Å. In(1) is bonded in a single-bond geometry to four equivalent Zr(2) and one Ni(1) atom.