data_HfTaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaBe2
_chemical_formula_sum   'Hf1 Ta1 Be2'
_cell_volume   57.38
_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  Hf2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.87  1.0
  Be  Be0  1  0.58  0.58  0.16  1.0
  Be  Be1  1  0.58  0.58  0.59  1.0

data_HfTaBe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTaBe2
_chemical_formula_sum   'Hf2 Ta2 Be4'
_cell_volume   114.77
_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  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.87  1.0
  Be  Be2  2  0.08  0.5  0.16  1.0
  Be  Be3  2  0.08  0.5  0.59  1.0

Hf Ta Be Be
Hf Ta Be Be 0 1 o o - 0 2 o o o 0 2 o - o 0 2 - o o 0 2 - - o 0 3 - - - 1 2 o - + 1 2 - o + 1 2 - - + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 3 o o o 3 3 + o o 3 3 o + o 
Be2HfTa crystallizes in the monoclinic Cm space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 5-coordinate geometry to one Be(2) and four equivalent Hf(1) atoms. The Be(1)-Be(2) bond length is 2.44 Å. There are a spread of Be(1)-Hf(1) bond distances ranging from 2.09-2.75 Å. In the second Be site, Be(2) is bonded in a 5-coordinate geometry to one Be(1) and four equivalent Ta(1) atoms. There are a spread of Be(2)-Ta(1) bond distances ranging from 2.50-3.07 Å. Hf(1) is bonded in a distorted single-bond geometry to four equivalent Be(1) and one Ta(1) atom. The Hf(1)-Ta(1) bond length is 0.73 Å. Ta(1) is bonded in a single-bond geometry to four equivalent Be(2) and one Hf(1) atom.