data_Zr2BeZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   145.85
_cell_angle_beta   131.12
_cell_angle_gamma   60.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeZn
_chemical_formula_sum   'Zr2 Be1 Zn1'
_cell_volume   69.57
_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  Zr2  1  0.0  0.0  0.41  1.0
  Zr  Zr3  1  0.61  0.0  0.54  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.27  0.99  1.0

data_Zr2BeZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.55
_cell_length_c   5.5
_cell_angle_alpha   114.44
_cell_angle_beta   107.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeZn
_chemical_formula_sum   'Zr2 Be1 Zn1'
_cell_volume   69.57
_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  0.07  0.46  0.07  1.0
  Zr  Zr1  1  0.59  0.59  0.59  1.0
  Be  Be2  1  1.0  1.0  1.0  1.0
  Zn  Zn3  1  0.01  0.29  0.29  1.0

Zr Zr Be Zn
Zr Zr Be Zn 0 3 o o o 0 3 o - - 0 2 o o o 1 3 + o o 1 2 + o + 2 3 o o - 
BeZr2Zn crystallizes in the triclinic P1 space group. Be(1) is bonded in a 4-coordinate geometry to one Zr(1), two equivalent Zr(2), and one Zn(1) atom. The Be(1)-Zr(1) bond length is 2.25 Å. There is one shorter (1.97 Å) and one longer (2.65 Å) Be(1)-Zr(2) bond length. The Be(1)-Zn(1) bond length is 1.58 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Be(1) and two equivalent Zn(1) atoms. There is one shorter (2.09 Å) and one longer (2.44 Å) Zr(1)-Zn(1) bond length. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to two equivalent Be(1) and one Zn(1) atom. The Zr(2)-Zn(1) bond length is 1.71 Å. Zn(1) is bonded in a 4-coordinate geometry to one Be(1), one Zr(2), and two equivalent Zr(1) atoms.