data_BeFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeSb2
_chemical_formula_sum   'Be1 Fe1 Sb2'
_cell_volume   68.48
_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
  Fe  Fe1  1  0.98  0.0  0.0  1.0
  Sb  Sb2  1  0.49  0.22  0.62  1.0
  Sb  Sb3  1  0.49  0.78  0.62  1.0

data_BeFeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   100.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeSb2
_chemical_formula_sum   'Be1 Fe1 Sb2'
_cell_volume   68.48
_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
  Fe  Fe1  1  0.0  0.98  0.0  1.0
  Sb  Sb2  1  0.62  0.49  0.22  1.0
  Sb  Sb3  1  0.62  0.49  0.78  1.0

Be Fe Sb Sb
BeFeSb2 crystallizes in the triclinic P1 space group. Be(1) is bonded in a single-bond geometry to one Fe(1), one Sb(2), and two equivalent Sb(1) atoms. The Be(1)-Fe(1) bond length is 0.09 Å. The Be(1)-Sb(2) bond length is 2.93 Å. There is one shorter (2.64 Å) and one longer (3.06 Å) Be(1)-Sb(1) bond length. Fe(1) is bonded in a single-bond geometry to one Be(1), two equivalent Sb(1), and two equivalent Sb(2) atoms. There is one shorter (2.93 Å) and one longer (3.32 Å) Fe(1)-Sb(1) bond length. There is one shorter (2.64 Å) and one longer (3.06 Å) Fe(1)-Sb(2) bond length. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to two equivalent Be(1), two equivalent Fe(1), two equivalent Sb(1), and two equivalent Sb(2) atoms. Both Sb(1)-Sb(1) bond lengths are 3.23 Å. There is one shorter (2.07 Å) and one longer (2.57 Å) Sb(1)-Sb(2) bond length. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one Be(1), two equivalent Fe(1), two equivalent Sb(1), and two equivalent Sb(2) atoms. Both Sb(2)-Sb(2) bond lengths are 3.23 Å.