data_LiYHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   5.3
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYHf2
_chemical_formula_sum   'Li1 Y1 Hf2'
_cell_volume   93.47
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.02  0.0  0.77  1.0
  Hf  Hf0  1  0.65  0.65  0.27  1.0
  Hf  Hf1  1  0.39  0.65  0.28  1.0

data_LiYHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.3
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYHf2
_chemical_formula_sum   'Li1 Y1 Hf2'
_cell_volume   93.47
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.02  0.0  0.77  1.0
  Hf  Hf2  1  0.39  0.65  0.28  1.0
  Hf  Hf3  1  0.65  0.65  0.27  1.0

Li Y Hf Hf