data_ZrBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.55
_cell_length_b   3.62
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe3
_chemical_formula_sum   'Zr1 Be3'
_cell_volume   48.68
_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  0.72  0.0  0.64  1.0
  Be  Be0  1  0.86  0.81  0.94  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.57  0.81  0.34  1.0

data_ZrBe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   3.62
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe3
_chemical_formula_sum   'Zr1 Be3'
_cell_volume   48.68
_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  0.72  0.0  0.64  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.57  0.81  0.34  1.0
  Be  Be3  1  0.86  0.81  0.94  1.0

Zr Be Be Be
Zr Be Be Be 0 3 o - o 0 1 o - o 0 2 + o + 1 2 + + + 
Be3Zr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Be3Zr cluster. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted L-shaped geometry to one Be(2) and one Zr(1) atom. The Be(1)-Be(2) bond length is 0.82 Å. The Be(1)-Zr(1) bond length is 1.73 Å. In the second Be site, Be(2) is bonded in a single-bond geometry to one Be(1) atom. In the third Be site, Be(3) is bonded in a single-bond geometry to one Zr(1) atom. The Be(3)-Zr(1) bond length is 1.73 Å. Zr(1) is bonded in a 2-coordinate geometry to one Be(1) and one Be(3) atom.