data_In2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   101.67
_cell_angle_beta   101.67
_cell_angle_gamma   126.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2Cu
_chemical_formula_sum   'In4 Cu2'
_cell_volume   131.3
_cell_formula_units_Z   2
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
  In  In2  1  0.48  0.11  0.55  1.0
  In  In3  1  0.11  0.48  0.0  1.0
  In  In4  1  0.89  0.48  0.55  1.0
  In  In5  1  0.69  0.11  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.55  1.0

data_In2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   78.33
_cell_angle_beta   63.28
_cell_angle_gamma   63.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2Cu
_chemical_formula_sum   'In4 Cu2'
_cell_volume   131.3
_cell_formula_units_Z   2
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
  In  In0  1  0.11  0.0  0.59  1.0
  In  In1  1  0.48  0.0  0.63  1.0
  In  In2  1  0.56  0.55  0.37  1.0
  In  In3  1  0.92  0.55  0.41  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.45  0.55  0.0  1.0

In In In In Cu Cu
CuIn2 crystallizes in the triclinic P1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to two equivalent Cu(2), one In(1), one In(3), one In(4), and two equivalent In(2) atoms. There is one shorter (2.54 Å) and one longer (3.14 Å) Cu(1)-Cu(2) bond length. The Cu(1)-In(1) bond length is 3.37 Å. The Cu(1)-In(3) bond length is 3.13 Å. The Cu(1)-In(4) bond length is 2.16 Å. There is one shorter (2.39 Å) and one longer (3.38 Å) Cu(1)-In(2) bond length. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to two equivalent Cu(1), one In(2), two equivalent In(1), and two equivalent In(3) atoms. The Cu(2)-In(2) bond length is 2.96 Å. There is one shorter (2.39 Å) and one longer (3.38 Å) Cu(2)-In(1) bond length. There is one shorter (2.65 Å) and one longer (3.12 Å) Cu(2)-In(3) bond length. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 2-coordinate geometry to one Cu(1), two equivalent Cu(2), and one In(3) atom. The In(1)-In(3) bond length is 2.01 Å. In the second In site, In(2) is bonded in a 2-coordinate geometry to one Cu(2), two equivalent Cu(1), and one In(4) atom. The In(2)-In(4) bond length is 2.01 Å. In the third In site, In(3) is bonded in a 2-coordinate geometry to one Cu(1), two equivalent Cu(2), and one In(1) atom. In the fourth In site, In(4) is bonded in a 2-coordinate geometry to one Cu(1) and one In(2) atom.