data_NaHfBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   37.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfBr2
_chemical_formula_sum   'Na1 Hf1 Br2'
_cell_volume   95.67
_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
  Na  Na3  1  0.0  0.0  0.72  1.0
  Hf  Hf2  1  0.68  0.0  0.85  1.0
  Br  Br0  1  0.68  0.0  0.39  1.0
  Br  Br1  1  0.0  0.0  0.61  1.0

data_NaHfBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.35
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfBr2
_chemical_formula_sum   'Na1 Hf1 Br2'
_cell_volume   95.67
_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
  Na  Na0  1  0.28  0.0  0.28  1.0
  Hf  Hf1  1  0.15  0.68  0.15  1.0
  Br  Br2  1  0.39  0.0  0.39  1.0
  Br  Br3  1  0.61  0.68  0.61  1.0

Na Hf Br Br