data_LaHf3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHf3Cu
_chemical_formula_sum   'La1 Hf3 Cu1'
_cell_volume   125.15
_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
  La  La4  1  0.5  0.5  0.5  1.0
  Hf  Hf0  1  0.0  0.5  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.5  1.0
  Hf  Hf2  1  0.5  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

data_LaHf3Cu
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   LaHf3Cu
_chemical_formula_sum   'La1 Hf3 Cu1'
_cell_volume   125.15
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  La  La0  1  0.5  0.5  0.5  1.0
  Hf  Hf1  3  0.0  0.0  0.5  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

La Hf Hf Hf Cu
LaHf3Cu is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded to twelve equivalent Hf(1) atoms to form LaHf12 cuboctahedra that share corners with twelve equivalent La(1)Hf12 cuboctahedra, faces with six equivalent La(1)Hf12 cuboctahedra, and faces with eight equivalent Cu(1)Hf6 octahedra. There are three shorter (3.53 Å) and nine longer (3.54 Å) La(1)-Hf(1) bond lengths. Hf(1) is bonded in a linear geometry to four equivalent La(1) and two equivalent Cu(1) atoms. There is one shorter (2.50 Å) and one longer (2.51 Å) Hf(1)-Cu(1) bond length. Cu(1) is bonded to six equivalent Hf(1) atoms to form CuHf6 octahedra that share corners with six equivalent Cu(1)Hf6 octahedra and faces with eight equivalent La(1)Hf12 cuboctahedra. The corner-sharing octahedra are not tilted.