data_HfScCuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScCuBi
_chemical_formula_sum   'Hf1 Sc1 Cu1 Bi1'
_cell_volume   87.84
_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
  Hf  Hf2  1  0.29  0.29  0.29  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.76  0.76  0.76  1.0
  Bi  Bi0  1  0.53  0.53  0.53  1.0

data_HfScCuBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfScCuBi
_chemical_formula_sum   'Hf3 Sc3 Cu3 Bi3'
_cell_volume   263.52
_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
  Hf  Hf0  3  0.0  0.0  0.71  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.24  1.0
  Bi  Bi3  3  0.0  0.0  0.47  1.0

Hf Sc Cu Bi
Hf Sc Cu Bi 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - - o 1 3 - o - 1 3 o - - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
ScHfCuBi crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 14-coordinate geometry to four equivalent Hf(1), four equivalent Cu(1), and six equivalent Bi(1) atoms. There are three shorter (2.92 Å) and one longer (3.57 Å) Sc(1)-Hf(1) bond length. There is one shorter (2.88 Å) and three longer (3.12 Å) Sc(1)-Cu(1) bond lengths. There are three shorter (3.34 Å) and three longer (3.74 Å) Sc(1)-Bi(1) bond lengths. Hf(1) is bonded in a 7-coordinate geometry to four equivalent Sc(1), three equivalent Cu(1), and four equivalent Bi(1) atoms. All Hf(1)-Cu(1) bond lengths are 3.34 Å. There is one shorter (2.88 Å) and three longer (3.12 Å) Hf(1)-Bi(1) bond lengths. Cu(1) is bonded in a 11-coordinate geometry to four equivalent Sc(1), three equivalent Hf(1), and four equivalent Bi(1) atoms. There is one shorter (2.88 Å) and three longer (3.12 Å) Cu(1)-Bi(1) bond lengths. Bi(1) is bonded in a 11-coordinate geometry to six equivalent Sc(1), four equivalent Hf(1), and four equivalent Cu(1) atoms.