data_BaLiHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   3.19
_cell_angle_alpha   103.02
_cell_angle_beta   103.02
_cell_angle_gamma   125.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiHf2
_chemical_formula_sum   'Ba1 Li1 Hf2'
_cell_volume   105.19
_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
  Ba  Ba0  1  0.12  0.0  0.0  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.77  0.96  0.39  1.0
  Hf  Hf2  1  0.77  0.04  0.39  1.0

data_BaLiHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.43
_cell_length_c   6.84
_cell_angle_alpha   113.1
_cell_angle_beta   103.02
_cell_angle_gamma   91.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiHf2
_chemical_formula_sum   'Ba1 Li1 Hf2'
_cell_volume   105.19
_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
  Ba  Ba0  1  0.0  0.0  0.12  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.35  0.96  0.73  1.0
  Hf  Hf3  1  0.43  0.04  0.81  1.0

Ba Li Hf Hf
Ba Li Hf Hf 0 1 o o o 2 3 o + o 