data_HfBe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBe2Ru
_chemical_formula_sum   'Hf1 Be2 Ru1'
_cell_volume   54.74
_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  0.53  0.53  0.03  1.0
  Be  Be0  1  0.53  0.53  0.01  1.0
  Be  Be1  1  0.0  0.0  0.1  1.0
  Ru  Ru3  1  0.0  0.0  0.66  1.0

data_HfBe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfBe2Ru
_chemical_formula_sum   'Hf2 Be4 Ru2'
_cell_volume   109.47
_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  0.03  0.5  0.03  1.0
  Be  Be1  2  0.0  0.0  0.1  1.0
  Be  Be2  2  0.03  0.5  0.01  1.0
  Ru  Ru3  2  0.0  0.0  0.66  1.0

Hf Be Be Ru
Hf Be Be Ru 0 1 o o o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 + + - 0 3 + o - 0 3 o + - 0 3 o o - 1 2 + + o 1 2 + o o 1 2 o + o 1 2 o o o 1 3 + + - 1 3 + o - 1 3 o + - 1 3 o o - 2 3 o o o 2 3 o o - 3 3 + o o 3 3 o + o 
Be2HfRu crystallizes in the monoclinic Cm space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a single-bond geometry to one Hf(1) and four equivalent Ru(1) atoms. The Be(1)-Hf(1) bond length is 0.16 Å. There are a spread of Be(1)-Ru(1) bond distances ranging from 2.89-3.07 Å. In the second Be site, Be(2) is bonded in a 5-coordinate geometry to four equivalent Hf(1) and two equivalent Ru(1) atoms. There are a spread of Be(2)-Hf(1) bond distances ranging from 2.08-2.31 Å. There is one shorter (2.61 Å) and one longer (3.25 Å) Be(2)-Ru(1) bond length. Hf(1) is bonded in a single-bond geometry to one Be(1) and four equivalent Be(2) atoms. Ru(1) is bonded in a 10-coordinate geometry to two equivalent Be(2), four equivalent Be(1), and four equivalent Ru(1) atoms. All Ru(1)-Ru(1) bond lengths are 3.05 Å.