data_ZrBe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   138.49
_cell_angle_beta   138.49
_cell_angle_gamma   60.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2Bi
_chemical_formula_sum   'Zr1 Be2 Bi1'
_cell_volume   67.87
_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
  Zr  Zr3  1  0.0  0.0  0.66  1.0
  Be  Be0  1  0.0  0.91  0.33  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.91  0.0  0.33  1.0

data_ZrBe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   5.38
_cell_angle_alpha   110.76
_cell_angle_beta   110.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe2Bi
_chemical_formula_sum   'Zr1 Be2 Bi1'
_cell_volume   67.87
_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
  Zr  Zr0  1  0.66  0.66  0.66  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.42  0.33  0.42  1.0
  Bi  Bi3  1  0.33  0.42  0.42  1.0

Zr Be Be Bi
Zr Be Be Bi 0 3 - o o 0 1 o - o 0 2 o o + 1 3 - + o 1 2 o + o 2 3 - o o 
Be2ZrBi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Be2ZrBi cluster. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a single-bond geometry to one Zr(1) and one Bi(1) atom. The Be(1)-Zr(1) bond length is 1.44 Å. The Be(1)-Bi(1) bond length is 0.50 Å. In the second Be site, Be(2) is bonded in a 1-coordinate geometry to one Zr(1) atom. The Be(2)-Zr(1) bond length is 1.83 Å. Zr(1) is bonded in a 3-coordinate geometry to one Be(1), one Be(2), and one Bi(1) atom. The Zr(1)-Bi(1) bond length is 1.44 Å. Bi(1) is bonded in a single-bond geometry to one Be(1) and one Zr(1) atom.