data_ZrUNi2
_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   ZrUNi2
_chemical_formula_sum   'Zr1 U1 Ni2'
_cell_volume   66.92
_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  0.0  1.0
  U  U2  1  0.22  0.22  0.22  1.0
  Ni  Ni0  1  0.61  0.61  0.61  1.0
  Ni  Ni1  1  0.83  0.83  0.83  1.0

data_ZrUNi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrUNi2
_chemical_formula_sum   'Zr3 U3 Ni6'
_cell_volume   200.76
_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  0.0  1.0
  U  U1  3  0.0  0.0  0.78  1.0
  Ni  Ni2  3  0.0  0.0  0.17  1.0
  Ni  Ni3  3  0.0  0.0  0.39  1.0

Zr U Ni Ni
Zr U Ni Ni 0 3 - - - 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
UZrNi2 crystallizes in the trigonal R3m space group. U(1) is bonded in a 7-coordinate geometry to one Zr(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. The U(1)-Zr(1) bond length is 2.48 Å. All U(1)-Ni(1) bond lengths are 2.70 Å. All U(1)-Ni(2) bond lengths are 2.70 Å. Zr(1) is bonded in a distorted single-bond geometry to one U(1), one Ni(2), and three equivalent Ni(1) atoms. The Zr(1)-Ni(2) bond length is 1.86 Å. All Zr(1)-Ni(1) bond lengths are 2.70 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 7-coordinate geometry to three equivalent U(1), three equivalent Zr(1), and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 2.48 Å. In the second Ni site, Ni(2) is bonded in a distorted single-bond geometry to three equivalent U(1), one Zr(1), and one Ni(1) atom.