data_ZrInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInNi
_chemical_formula_sum   'Zr1 In1 Ni1'
_cell_volume   67.1
_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  0.84  0.84  0.84  1.0
  In  In0  1  0.23  0.23  0.23  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_ZrInNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrInNi
_chemical_formula_sum   'Zr3 In3 Ni3'
_cell_volume   201.29
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.16  1.0
  In  In1  3  0.0  0.0  0.77  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0

Zr In Ni
Zr In Ni 0 2 + + + 0 1 + + o 0 1 + o + 0 1 o + + 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 
ZrNiIn is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted single-bond geometry to one Ni(1) and three equivalent In(1) atoms. The Zr(1)-Ni(1) bond length is 1.81 Å. All Zr(1)-In(1) bond lengths are 2.70 Å. Ni(1) is bonded in a distorted single-bond geometry to one Zr(1) and four equivalent In(1) atoms. There is one shorter (2.52 Å) and three longer (2.90 Å) Ni(1)-In(1) bond lengths. In(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1) and four equivalent Ni(1) atoms.