data_SrNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNb
_chemical_formula_sum   'Sr2 Nb2'
_cell_volume   100.19
_cell_formula_units_Z   2
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
  Sr  Sr2  1  0.0  0.0  0.23  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.66  0.96  0.85  1.0
  Nb  Nb1  1  0.0  0.92  0.62  1.0

data_SrNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNb
_chemical_formula_sum   'Sr2 Nb2'
_cell_volume   100.19
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.0  0.0  0.23  1.0
  Nb  Nb2  1  0.0  0.92  0.62  1.0
  Nb  Nb3  1  0.66  0.96  0.85  1.0

Sr Sr Nb Nb
Sr Sr Nb Nb 0 1 o o o 1 2 - - - 2 3 + o o 2 3 + + o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 
SrNb crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one Sr(2), six equivalent Sr(1), and one Nb(2) atom to form a mixture of distorted edge and corner-sharing SrSr7Nb hexagonal bipyramids. The Sr(1)-Sr(2) bond length is 2.45 Å. All Sr(1)-Sr(1) bond lengths are 3.32 Å. The Sr(1)-Nb(2) bond length is 4.02 Å. In the second Sr site, Sr(2) is bonded in a distorted single-bond geometry to one Sr(1) and one Nb(1) atom. The Sr(2)-Nb(1) bond length is 1.89 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Sr(2) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 2.72 Å. In the second Nb site, Nb(2) is bonded in a 2-coordinate geometry to one Sr(1) and one Nb(1) atom.