data_LiHfBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   38.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfBr2
_chemical_formula_sum   'Li1 Hf1 Br2'
_cell_volume   90.73
_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  0.93  1.0
  Hf  Hf2  1  0.7  0.0  0.27  1.0
  Br  Br0  1  0.7  0.0  0.55  1.0
  Br  Br1  1  0.0  0.0  0.88  1.0

data_LiHfBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.18
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfBr2
_chemical_formula_sum   'Li1 Hf1 Br2'
_cell_volume   90.73
_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  0.93  0.93  0.0  1.0
  Hf  Hf1  1  0.27  0.27  0.3  1.0
  Br  Br2  1  0.55  0.55  0.3  1.0
  Br  Br3  1  0.88  0.88  0.0  1.0

Li Hf Br Br