data_NaSr2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   6.8
_cell_angle_alpha   135.89
_cell_angle_beta   135.89
_cell_angle_gamma   64.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSr2Hf
_chemical_formula_sum   'Na1 Sr2 Hf1'
_cell_volume   150.17
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.55  0.0  0.88  1.0
  Sr  Sr3  1  0.0  0.0  0.76  1.0
  Hf  Hf0  1  0.0  0.55  0.88  1.0

data_NaSr2Hf
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   6.8
_cell_angle_alpha   112.06
_cell_angle_beta   112.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSr2Hf
_chemical_formula_sum   'Na1 Sr2 Hf1'
_cell_volume   150.17
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.76  0.76  0.76  1.0
  Sr  Sr2  1  0.88  0.33  0.33  1.0
  Hf  Hf3  1  0.33  0.88  0.33  1.0

Na Sr Sr Hf
Na Sr Sr Hf 0 2 o o - 0 1 - o - 0 3 o - - 
NaSr2Hf crystallizes in the triclinic P1 space group. Na(1) is bonded in a 3-coordinate geometry to one Sr(1), one Sr(2), and one Hf(1) atom. The Na(1)-Sr(1) bond length is 2.52 Å. The Na(1)-Sr(2) bond length is 1.63 Å. The Na(1)-Hf(1) bond length is 2.52 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to one Na(1), one Sr(2), and four equivalent Hf(1) atoms. The Sr(1)-Sr(2) bond length is 3.22 Å. There are a spread of Sr(1)-Hf(1) bond distances ranging from 3.23-3.99 Å. In the second Sr site, Sr(2) is bonded in a 2-coordinate geometry to one Na(1), one Sr(1), and one Hf(1) atom. The Sr(2)-Hf(1) bond length is 3.22 Å. Hf(1) is bonded in a 1-coordinate geometry to one Na(1), one Sr(2), and four equivalent Sr(1) atoms.