data_ZrInCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInCu2
_chemical_formula_sum   'Zr1 In1 Cu2'
_cell_volume   66.19
_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  0.21  0.21  0.21  1.0
  In  In2  1  0.82  0.82  0.82  1.0
  Cu  Cu0  1  0.61  0.61  0.61  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_ZrInCu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrInCu2
_chemical_formula_sum   'Zr3 In3 Cu6'
_cell_volume   198.58
_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  0.79  1.0
  In  In1  3  0.0  0.0  0.18  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Cu  Cu3  3  0.0  0.0  0.39  1.0

Zr In Cu Cu
Zr In Cu Cu 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 o o + 1 3 + + + 2 3 o + + 2 3 + o + 2 3 + + o 
ZrCu2In crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 10-coordinate geometry to three equivalent Cu(1), four equivalent Cu(2), and three equivalent In(1) atoms. All Zr(1)-Cu(1) bond lengths are 2.71 Å. There is one shorter (2.34 Å) and three longer (2.96 Å) Zr(1)-Cu(2) bond lengths. All Zr(1)-In(1) bond lengths are 2.71 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Zr(1) and one In(1) atom to form distorted corner-sharing CuZr3In tetrahedra. The Cu(1)-In(1) bond length is 2.34 Å. In the second Cu site, Cu(2) is bonded in a distorted linear geometry to four equivalent Zr(1) and one In(1) atom. The Cu(2)-In(1) bond length is 2.05 Å. In(1) is bonded in a 5-coordinate geometry to three equivalent Zr(1), one Cu(1), and one Cu(2) atom.