data_Sr2Hf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.21
_cell_length_b   11.21
_cell_length_c   11.21
_cell_angle_alpha   162.06
_cell_angle_beta   158.59
_cell_angle_gamma   28.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Hf3
_chemical_formula_sum   'Sr2 Hf3'
_cell_volume   158.32
_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  Sr3  1  0.0  0.0  0.97  1.0
  Sr  Sr4  1  0.0  0.0  0.77  1.0
  Hf  Hf0  1  0.0  0.0  0.33  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.0  0.0  0.42  1.0

data_Sr2Hf3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.16
_cell_length_c   11.21
_cell_angle_alpha   100.71
_cell_angle_beta   98.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Hf3
_chemical_formula_sum   'Sr2 Hf3'
_cell_volume   158.32
_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  0.77  0.77  1.0
  Sr  Sr1  1  0.0  0.97  0.97  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.0  0.33  0.33  1.0
  Hf  Hf4  1  0.0  0.42  0.42  1.0

Sr Sr Hf Hf Hf
Sr Sr Hf Hf Hf 0 3 o o + 0 1 o o o 1 3 o o + 2 4 o o o 