data_HfBeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeIr2
_chemical_formula_sum   'Hf1 Be1 Ir2'
_cell_volume   58.31
_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  0.97  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.57  0.57  0.6  1.0
  Ir  Ir3  1  0.57  0.57  0.34  1.0

data_HfBeIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfBeIr2
_chemical_formula_sum   'Hf2 Be2 Ir4'
_cell_volume   116.61
_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  0.97  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.07  0.5  0.34  1.0
  Ir  Ir3  2  0.07  0.5  0.6  1.0

Hf Be Ir Ir
Hf Be Ir Ir 0 1 o o + 2 3 o o o 
BeHfIr2 crystallizes in the monoclinic Cm space group. Be(1) is bonded in a single-bond geometry to one Hf(1) and one Ir(2) atom. The Be(1)-Hf(1) bond length is 0.16 Å. The Be(1)-Ir(2) bond length is 2.81 Å. Hf(1) is bonded in a single-bond geometry to one Be(1) and four equivalent Ir(1) atoms. There are a spread of Hf(1)-Ir(1) bond distances ranging from 2.93-3.35 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to four equivalent Hf(1), one Ir(2), and four equivalent Ir(1) atoms. The Ir(1)-Ir(2) bond length is 1.51 Å. All Ir(1)-Ir(1) bond lengths are 3.13 Å. In the second Ir site, Ir(2) is bonded in a 2-coordinate geometry to one Be(1) and one Ir(1) atom.