data_Cr2InCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2InCu
_chemical_formula_sum   'Cr2 In1 Cu1'
_cell_volume   64.94
_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
  Cr  Cr0  1  0.6  0.6  0.6  1.0
  Cr  Cr1  1  0.79  0.79  0.79  1.0
  In  In3  1  0.19  0.19  0.19  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Cr2InCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr2InCu
_chemical_formula_sum   'Cr6 In3 Cu3'
_cell_volume   194.81
_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
  Cr  Cr0  3  0.0  0.0  0.21  1.0
  Cr  Cr1  3  0.0  0.0  0.4  1.0
  In  In2  3  0.0  0.0  0.81  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

Cr Cr In Cu
Cr2CuIn crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to one Cr(2), three equivalent Cu(1), and three equivalent In(1) atoms. The Cr(1)-Cr(2) bond length is 2.10 Å. All Cr(1)-Cu(1) bond lengths are 2.72 Å. All Cr(1)-In(1) bond lengths are 2.72 Å. In the second Cr site, Cr(2) is bonded in a 8-coordinate geometry to one Cr(1), four equivalent Cu(1), and three equivalent In(1) atoms. There is one shorter (2.37 Å) and three longer (2.92 Å) Cr(2)-Cu(1) bond lengths. All Cr(2)-In(1) bond lengths are 2.72 Å. Cu(1) is bonded in a 2-coordinate geometry to three equivalent Cr(1), four equivalent Cr(2), and one In(1) atom. The Cu(1)-In(1) bond length is 2.10 Å. In(1) is bonded in a 1-coordinate geometry to three equivalent Cr(1), three equivalent Cr(2), and one Cu(1) atom.