data_HfMnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   4.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnCu
_chemical_formula_sum   'Hf1 Mn1 Cu1'
_cell_volume   53.38
_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  Hf1  1  0.49  0.49  0.49  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.99  0.99  0.99  1.0

data_HfMnCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   10.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfMnCu
_chemical_formula_sum   'Hf3 Mn3 Cu3'
_cell_volume   160.13
_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  0.51  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.01  1.0

Hf Mn Cu
Hf Mn Cu 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 1 2 - - - 
HfMnCu crystallizes in the trigonal R3m space group. Hf(1) is bonded to three equivalent Mn(1) and three equivalent Cu(1) atoms to form edge-sharing HfMn3Cu3 octahedra. All Hf(1)-Mn(1) bond lengths are 2.95 Å. All Hf(1)-Cu(1) bond lengths are 2.95 Å. Mn(1) is bonded in a single-bond geometry to three equivalent Hf(1) and one Cu(1) atom. The Mn(1)-Cu(1) bond length is 0.12 Å. Cu(1) is bonded in a single-bond geometry to three equivalent Hf(1) and one Mn(1) atom.