data_Sr2CaHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.78
_cell_angle_alpha   98.46
_cell_angle_beta   98.46
_cell_angle_gamma   32.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaHf
_chemical_formula_sum   'Sr2 Ca1 Hf1'
_cell_volume   153.66
_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
  Sr  Sr2  1  0.25  0.0  0.79  1.0
  Sr  Sr3  1  0.26  0.0  0.91  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.76  0.0  0.35  1.0

data_Sr2CaHf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   6.54
_cell_length_c   6.78
_cell_angle_alpha   98.46
_cell_angle_beta   90.0
_cell_angle_gamma   106.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaHf
_chemical_formula_sum   'Sr2 Ca1 Hf1'
_cell_volume   153.66
_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
  Sr  Sr0  1  0.0  0.74  0.09  1.0
  Sr  Sr1  1  0.0  0.75  0.21  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.0  0.24  0.65  1.0

Sr Sr Ca Hf
Sr Sr Ca Hf 0 1 o o o 1 2 o o + 2 3 - o o 3 3 + - o 
Sr2CaHf crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a single-bond geometry to one Sr(2) and one Hf(1) atom. The Sr(1)-Sr(2) bond length is 0.86 Å. The Sr(1)-Hf(1) bond length is 4.05 Å. In the second Sr site, Sr(2) is bonded in a 2-coordinate geometry to one Sr(1), one Ca(1), and one Hf(1) atom. The Sr(2)-Ca(1) bond length is 1.90 Å. The Sr(2)-Hf(1) bond length is 4.05 Å. Ca(1) is bonded in a distorted bent 150 degrees geometry to one Sr(2) and one Hf(1) atom. The Ca(1)-Hf(1) bond length is 3.04 Å. Hf(1) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), and two equivalent Hf(1) atoms. Both Hf(1)-Hf(1) bond lengths are 3.65 Å.