data_SrLiHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   150.99
_cell_angle_beta   133.94
_cell_angle_gamma   55.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLiHf2
_chemical_formula_sum   'Sr1 Li1 Hf2'
_cell_volume   100.09
_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  0.85  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.65  0.0  0.59  1.0
  Hf  Hf1  1  0.0  0.58  0.26  1.0

data_SrLiHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.17
_cell_length_c   6.61
_cell_angle_alpha   113.03
_cell_angle_beta   104.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLiHf2
_chemical_formula_sum   'Sr1 Li1 Hf2'
_cell_volume   100.09
_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  0.15  0.15  0.15  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.06  0.41  0.06  1.0
  Hf  Hf3  1  0.74  0.33  0.33  1.0

Sr Li Hf Hf
Sr Li Hf Hf 0 1 o o + 0 2 - o o 0 3 o - o 0 3 o o + 1 2 - o - 2 3 + o + 