data_BeNbPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbPb2
_chemical_formula_sum   'Be1 Nb1 Pb2'
_cell_volume   89.77
_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  0.34  1.0
  Nb  Nb1  1  0.09  0.0  0.88  1.0
  Pb  Pb2  1  0.0  0.0  0.5  1.0
  Pb  Pb3  1  0.09  0.0  0.27  1.0

data_BeNbPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNbPb2
_chemical_formula_sum   'Be1 Nb1 Pb2'
_cell_volume   89.77
_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  0.34  1.0
  Nb  Nb1  1  0.09  0.0  0.88  1.0
  Pb  Pb2  1  0.0  0.0  0.5  1.0
  Pb  Pb3  1  0.09  0.0  0.27  1.0

Be Nb Pb Pb
Be Nb Pb Pb 0 3 o o o 0 2 o o o 1 2 o o o 1 1 o + o 1 1 + o o 1 3 o o + 
BeNbPb2 crystallizes in the triclinic P1 space group. Be(1) is bonded in a distorted bent 150 degrees geometry to one Pb(1) and one Pb(2) atom. The Be(1)-Pb(1) bond length is 1.47 Å. The Be(1)-Pb(2) bond length is 0.68 Å. Nb(1) is bonded to four equivalent Nb(1), one Pb(1), and one Pb(2) atom to form a mixture of edge and corner-sharing NbNb4Pb2 octahedra. The corner-sharing octahedra are not tilted. All Nb(1)-Nb(1) bond lengths are 3.11 Å. The Nb(1)-Pb(1) bond length is 3.62 Å. The Nb(1)-Pb(2) bond length is 3.64 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a single-bond geometry to one Be(1) and one Nb(1) atom. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Be(1) and one Nb(1) atom.