data_BeNb2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2Mo
_chemical_formula_sum   'Be1 Nb2 Mo1'
_cell_volume   60.94
_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  0.12  1.0
  Nb  Nb2  1  0.0  0.0  0.06  1.0
  Nb  Nb3  1  0.7  0.0  0.99  1.0
  Mo  Mo1  1  0.7  0.0  0.41  1.0

data_BeNb2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb2Mo
_chemical_formula_sum   'Be1 Nb2 Mo1'
_cell_volume   60.94
_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  0.12  1.0
  Nb  Nb1  1  0.0  0.0  0.06  1.0
  Nb  Nb2  1  0.7  0.0  0.99  1.0
  Mo  Mo3  1  0.7  0.0  0.41  1.0

Be Nb Nb Mo
Be Nb Nb Mo 0 1 o o o 0 3 o o o 0 3 - o o 1 2 - o - 1 3 - o o 3 3 o + o 3 3 + o o 
BeNb2Mo crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BeNb2Mo cluster. Be(1) is bonded in a single-bond geometry to one Nb(1) and one Mo(1) atom. The Be(1)-Nb(1) bond length is 0.51 Å. The Be(1)-Mo(1) bond length is 2.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Be(1) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 1.05 Å. In the second Nb site, Nb(2) is bonded in a distorted single-bond geometry to one Nb(1) atom. Mo(1) is bonded in a distorted single-bond geometry to one Be(1) atom.