data_SrLaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   7.3
_cell_angle_alpha   94.42
_cell_angle_beta   94.42
_cell_angle_gamma   35.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLaHf2
_chemical_formula_sum   'Sr1 La1 Hf2'
_cell_volume   125.7
_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  0.16  0.0  0.65  1.0
  La  La2  1  0.82  0.0  0.3  1.0
  Hf  Hf0  1  0.07  0.0  0.5  1.0
  Hf  Hf1  1  0.59  0.0  0.47  1.0

data_SrLaHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.43
_cell_length_c   7.3
_cell_angle_alpha   94.42
_cell_angle_beta   90.0
_cell_angle_gamma   107.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLaHf2
_chemical_formula_sum   'Sr1 La1 Hf2'
_cell_volume   125.7
_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  0.84  0.35  1.0
  La  La1  1  0.0  0.18  0.7  1.0
  Hf  Hf2  1  0.0  0.41  0.53  1.0
  Hf  Hf3  1  0.0  0.93  0.5  1.0

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