data_CaBeNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   148.9
_cell_angle_beta   133.34
_cell_angle_gamma   57.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeNb2
_chemical_formula_sum   'Ca1 Be1 Nb2'
_cell_volume   74.87
_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
  Ca  Ca1  1  0.0  0.0  0.14  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.57  0.0  0.25  1.0
  Nb  Nb3  1  0.0  0.32  0.89  1.0

data_CaBeNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.64
_cell_length_c   5.86
_cell_angle_alpha   113.33
_cell_angle_beta   105.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeNb2
_chemical_formula_sum   'Ca1 Be1 Nb2'
_cell_volume   74.87
_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
  Ca  Ca0  1  0.86  0.86  0.86  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.11  0.43  0.43  1.0
  Nb  Nb3  1  0.32  0.75  0.32  1.0

Ca Be Nb Nb
Ca Be Nb Nb 0 1 o o o 2 3 + o o 
CaBeNb2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a single-bond geometry to one Be(1), one Nb(1), and two equivalent Nb(2) atoms. The Ca(1)-Be(1) bond length is 0.83 Å. The Ca(1)-Nb(1) bond length is 3.00 Å. There is one shorter (2.83 Å) and one longer (2.94 Å) Ca(1)-Nb(2) bond length. Be(1) is bonded in a single-bond geometry to one Ca(1), one Nb(1), and one Nb(2) atom. The Be(1)-Nb(1) bond length is 2.56 Å. The Be(1)-Nb(2) bond length is 2.44 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 3-coordinate geometry to one Ca(1), one Be(1), and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 2.01 Å. In the second Nb site, Nb(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Be(1), and one Nb(1) atom.