data_NaHfSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   142.88
_cell_angle_beta   142.88
_cell_angle_gamma   53.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfSe2
_chemical_formula_sum   'Na1 Hf1 Se2'
_cell_volume   82.16
_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  Na1  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.94  0.72  1.0
  Se  Se2  1  0.94  0.0  0.72  1.0
  Se  Se3  1  0.0  0.0  0.45  1.0

data_NaHfSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   6.1
_cell_angle_alpha   108.56
_cell_angle_beta   108.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfSe2
_chemical_formula_sum   'Na1 Hf1 Se2'
_cell_volume   82.16
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.78  0.72  0.78  1.0
  Se  Se2  1  0.45  0.45  0.45  1.0
  Se  Se3  1  0.72  0.78  0.78  1.0

Na Hf Se Se
Na Hf Se Se 0 2 - o - 0 1 o - - 1 2 - + o 1 3 o + o 2 3 + o o 