data_LiHf2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   139.54
_cell_angle_beta   139.54
_cell_angle_gamma   58.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2B
_chemical_formula_sum   'Li1 Hf2 B1'
_cell_volume   61.69
_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  Li3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.61  1.0
  Hf  Hf2  1  0.0  0.83  0.31  1.0
  B  B0  1  0.83  0.0  0.31  1.0

data_LiHf2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   5.29
_cell_angle_alpha   110.23
_cell_angle_beta   110.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2B
_chemical_formula_sum   'Li1 Hf2 B1'
_cell_volume   61.69
_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
  Hf  Hf1  1  0.39  0.0  0.39  1.0
  Hf  Hf2  1  0.52  0.83  0.52  1.0
  B  B3  1  0.69  0.0  0.52  1.0

Li Hf Hf B