data_Be2ZnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   137.51
_cell_angle_beta   137.51
_cell_angle_gamma   61.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2ZnFe
_chemical_formula_sum   'Be2 Zn1 Fe1'
_cell_volume   39.74
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.61  0.0  0.91  1.0
  Zn  Zn3  1  0.0  0.61  0.91  1.0
  Fe  Fe2  1  0.0  0.0  0.82  1.0

data_Be2ZnFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   4.45
_cell_angle_alpha   111.24
_cell_angle_beta   111.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2ZnFe
_chemical_formula_sum   'Be2 Zn1 Fe1'
_cell_volume   39.74
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.91  0.3  0.3  1.0
  Zn  Zn2  1  0.3  0.91  0.3  1.0
  Fe  Fe3  1  0.82  0.82  0.82  1.0

Be Be Zn Fe
Be Be Zn Fe 0 3 o o - 0 1 - o - 0 2 o - - 
Be2FeZn crystallizes in the triclinic P1 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to one Be(2), one Fe(1), and one Zn(1) atom. The Be(1)-Be(2) bond length is 1.46 Å. The Be(1)-Fe(1) bond length is 0.80 Å. The Be(1)-Zn(1) bond length is 1.46 Å. In the second Be site, Be(2) is bonded in a 5-coordinate geometry to one Be(1), one Fe(1), and three equivalent Zn(1) atoms. The Be(2)-Fe(1) bond length is 2.45 Å. There is one shorter (1.77 Å) and two longer (2.34 Å) Be(2)-Zn(1) bond lengths. Fe(1) is bonded in a single-bond geometry to one Be(1) and one Be(2) atom. Zn(1) is bonded in a 1-coordinate geometry to one Be(1) and three equivalent Be(2) atoms.