data_TaInCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaInCu2
_chemical_formula_sum   'Ta1 In1 Cu2'
_cell_volume   62.64
_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
  Ta  Ta3  1  0.15  0.15  0.15  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.58  0.58  0.58  1.0
  Cu  Cu1  1  0.73  0.73  0.73  1.0

data_TaInCu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   10.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaInCu2
_chemical_formula_sum   'Ta3 In3 Cu6'
_cell_volume   187.91
_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
  Ta  Ta0  3  0.0  0.0  0.85  1.0
  In  In1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.27  1.0
  Cu  Cu3  3  0.0  0.0  0.42  1.0

Ta In Cu Cu
TaCu2In crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted single-bond geometry to three equivalent Cu(1) and one In(1) atom. All Ta(1)-Cu(1) bond lengths are 2.76 Å. The Ta(1)-In(1) bond length is 1.66 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to three equivalent Ta(1), one Cu(2), and three equivalent In(1) atoms. The Cu(1)-Cu(2) bond length is 1.66 Å. All Cu(1)-In(1) bond lengths are 2.76 Å. In the second Cu site, Cu(2) is bonded in a 1-coordinate geometry to one Cu(1) atom. In(1) is bonded in a single-bond geometry to one Ta(1) and three equivalent Cu(1) atoms.