data_MgNb2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   2.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2V
_chemical_formula_sum   'Mg1 Nb2 V1'
_cell_volume   69.56
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.43  0.26  0.35  1.0
  Nb  Nb2  1  0.43  0.74  0.35  1.0
  V  V3  1  0.85  0.0  0.0  1.0

data_MgNb2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   115.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2V
_chemical_formula_sum   'Mg1 Nb2 V1'
_cell_volume   69.56
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.35  0.43  0.26  1.0
  Nb  Nb2  1  0.35  0.43  0.74  1.0
  V  V3  1  0.0  0.85  0.0  1.0

Mg Nb Nb V
MgNb2V crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted single-bond geometry to one Nb(1), one Nb(2), and one V(1) atom. The Mg(1)-Nb(1) bond length is 2.30 Å. The Mg(1)-Nb(2) bond length is 3.30 Å. The Mg(1)-V(1) bond length is 0.78 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 1-coordinate geometry to one Mg(1) and two equivalent Nb(2) atoms. There is one shorter (2.53 Å) and one longer (2.82 Å) Nb(1)-Nb(2) bond length. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent Nb(1), two equivalent Nb(2), and two equivalent V(1) atoms. Both Nb(2)-Nb(2) bond lengths are 2.69 Å. There is one shorter (2.30 Å) and one longer (2.75 Å) Nb(2)-V(1) bond length. V(1) is bonded in a single-bond geometry to one Mg(1) and two equivalent Nb(2) atoms.