data_NaHfB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   3.54
_cell_angle_alpha   104.56
_cell_angle_beta   104.56
_cell_angle_gamma   27.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfB2
_chemical_formula_sum   'Na1 Hf1 B2'
_cell_volume   67.24
_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  0.2  0.0  0.82  1.0
  Hf  Hf2  1  0.78  0.0  0.64  1.0
  B  B0  1  0.81  0.0  0.11  1.0
  B  B1  1  0.92  0.0  0.97  1.0

data_NaHfB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.54
_cell_length_c   6.58
_cell_angle_alpha   104.56
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfB2
_chemical_formula_sum   'Na1 Hf1 B2'
_cell_volume   67.24
_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  0.0  0.82  0.2  1.0
  Hf  Hf1  1  0.0  0.64  0.78  1.0
  B  B2  1  0.0  0.11  0.81  1.0
  B  B3  1  0.0  0.97  0.92  1.0

Na Hf B B
Na Hf B B 0 3 - o o 1 3 o o o 2 3 o o - 