data_BaInCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaInCu
_chemical_formula_sum   'Ba1 In1 Cu1'
_cell_volume   94.99
_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
  Ba  Ba0  1  0.43  0.43  0.43  1.0
  In  In2  1  0.81  0.81  0.81  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0

data_BaInCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaInCu
_chemical_formula_sum   'Ba3 In3 Cu3'
_cell_volume   284.98
_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
  Ba  Ba0  3  0.0  0.0  0.57  1.0
  In  In1  3  0.0  0.0  0.19  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0

Ba In Cu
Ba In Cu 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 + + + 
BaCuIn is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted hexagonal planar geometry to three equivalent Cu(1) and three equivalent In(1) atoms. All Ba(1)-Cu(1) bond lengths are 3.21 Å. All Ba(1)-In(1) bond lengths are 3.01 Å. Cu(1) is bonded to three equivalent Ba(1) and one In(1) atom to form CuBa3In tetrahedra that share corners with three equivalent In(1)Ba3Cu tetrahedra, corners with six equivalent Cu(1)Ba3In tetrahedra, and edges with three equivalent In(1)Ba3Cu tetrahedra. The Cu(1)-In(1) bond length is 2.37 Å. In(1) is bonded to three equivalent Ba(1) and one Cu(1) atom to form distorted InBa3Cu tetrahedra that share corners with three equivalent Cu(1)Ba3In tetrahedra, corners with six equivalent In(1)Ba3Cu tetrahedra, and edges with three equivalent Cu(1)Ba3In tetrahedra.