data_SrHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   8.6
_cell_angle_alpha   108.71
_cell_angle_beta   108.71
_cell_angle_gamma   29.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2
_chemical_formula_sum   'Sr2 Hf4'
_cell_volume   178.6
_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  Sr4  1  0.35  0.0  0.05  1.0
  Sr  Sr5  1  0.75  0.0  0.06  1.0
  Hf  Hf0  1  0.25  0.0  0.56  1.0
  Hf  Hf1  1  0.4  0.0  0.17  1.0
  Hf  Hf2  1  0.7  0.0  0.94  1.0
  Hf  Hf3  1  0.84  0.0  0.55  1.0

data_SrHf2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.4
_cell_length_b   6.69
_cell_length_c   8.6
_cell_angle_alpha   108.71
_cell_angle_beta   90.0
_cell_angle_gamma   104.72
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SrHf2
_chemical_formula_sum   'Sr2 Hf4'
_cell_volume   178.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.2  0.5  1.0
  Hf  Hf1  2  0.0  0.15  0.39  1.0
  Hf  Hf2  2  0.0  0.3  1.0  1.0

Sr Sr Hf Hf Hf Hf