data_HfMo2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMo2Au
_chemical_formula_sum   'Hf1 Mo2 Au1'
_cell_volume   70.2
_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  0.0  0.0  0.77  1.0
  Mo  Mo2  1  0.39  0.39  0.05  1.0
  Mo  Mo3  1  0.0  0.0  0.27  1.0
  Au  Au0  1  0.39  0.39  0.45  1.0

data_HfMo2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMo2Au
_chemical_formula_sum   'Hf2 Mo4 Au2'
_cell_volume   140.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Hf0  2  0.0  0.0  0.77  1.0
  Mo  Mo1  2  0.0  0.0  0.27  1.0
  Mo  Mo2  2  0.39  0.0  0.05  1.0
  Au  Au3  2  0.39  0.0  0.45  1.0

Hf Mo Mo Au
HfMo2Au crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a 12-coordinate geometry to four equivalent Hf(1), four equivalent Mo(1), and four equivalent Au(1) atoms. All Hf(1)-Hf(1) bond lengths are 2.79 Å. There are a spread of Hf(1)-Mo(1) bond distances ranging from 2.94-3.46 Å. There are a spread of Hf(1)-Au(1) bond distances ranging from 3.32-3.79 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 12-coordinate geometry to four equivalent Hf(1), four equivalent Mo(1), and four equivalent Mo(2) atoms. All Mo(1)-Mo(1) bond lengths are 2.79 Å. There are a spread of Mo(1)-Mo(2) bond distances ranging from 2.55-3.12 Å. In the second Mo site, Mo(2) is bonded in a 1-coordinate geometry to four equivalent Mo(1) and one Au(1) atom. The Mo(2)-Au(1) bond length is 2.21 Å. Au(1) is bonded in a 1-coordinate geometry to four equivalent Hf(1) and one Mo(2) atom.