data_InCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.58
_cell_angle_alpha   108.35
_cell_angle_beta   108.35
_cell_angle_gamma   112.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCu2Br
_chemical_formula_sum   'In1 Cu2 Br1'
_cell_volume   80.89
_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
  In  In3  1  0.03  0.0  0.0  1.0
  Cu  Cu1  1  0.52  0.25  0.0  1.0
  Cu  Cu2  1  0.52  0.75  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_InCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   5.02
_cell_length_c   5.43
_cell_angle_alpha   116.82
_cell_angle_beta   108.35
_cell_angle_gamma   91.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCu2Br
_chemical_formula_sum   'In1 Cu2 Br1'
_cell_volume   80.89
_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
  In  In0  1  0.0  0.0  0.03  1.0
  Cu  Cu1  1  0.25  0.25  0.77  1.0
  Cu  Cu2  1  0.75  0.75  0.26  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

In Cu Cu Br
Cu2InBr is Cubane-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to two equivalent Cu(2) and two equivalent In(1) atoms. There is one shorter (2.68 Å) and one longer (2.75 Å) Cu(1)-Cu(2) bond length. There is one shorter (2.46 Å) and one longer (3.14 Å) Cu(1)-In(1) bond length. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to two equivalent Cu(1) and one Br(1) atom. The Cu(2)-Br(1) bond length is 2.46 Å. In(1) is bonded in a single-bond geometry to two equivalent Cu(1) and one Br(1) atom. The In(1)-Br(1) bond length is 0.19 Å. Br(1) is bonded in a single-bond geometry to one Cu(2) and one In(1) atom.