data_Hf2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BiRu
_chemical_formula_sum   'Hf2 Bi1 Ru1'
_cell_volume   84.87
_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  0.16  1.0
  Hf  Hf2  1  0.64  0.64  0.27  1.0
  Bi  Bi0  1  0.64  0.64  0.66  1.0
  Ru  Ru3  1  0.0  0.0  0.73  1.0

data_Hf2BiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2BiRu
_chemical_formula_sum   'Hf4 Bi2 Ru2'
_cell_volume   169.73
_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  0.16  1.0
  Hf  Hf1  2  0.14  0.5  0.27  1.0
  Bi  Bi2  2  0.14  0.5  0.66  1.0
  Ru  Ru3  2  0.0  0.0  0.73  1.0

Hf Hf Bi Ru
Hf Hf Bi Ru 0 1 - - o 2 3 + + o 
Hf2RuBi crystallizes in the monoclinic Cm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to three equivalent Hf(2) and one Ru(1) atom. There is one shorter (1.85 Å) and two longer (2.54 Å) Hf(1)-Hf(2) bond lengths. The Hf(1)-Ru(1) bond length is 3.45 Å. In the second Hf site, Hf(2) is bonded in a 2-coordinate geometry to three equivalent Hf(1) and one Bi(1) atom. The Hf(2)-Bi(1) bond length is 3.11 Å. Ru(1) is bonded in a 1-coordinate geometry to one Hf(1) and four equivalent Bi(1) atoms. There are a spread of Ru(1)-Bi(1) bond distances ranging from 1.74-3.02 Å. Bi(1) is bonded in a 5-coordinate geometry to one Hf(2) and four equivalent Ru(1) atoms.