data_NaHfAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   3.66
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   93.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfAs2
_chemical_formula_sum   'Na1 Hf1 As2'
_cell_volume   82.61
_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  0.0  1.0
  Hf  Hf2  1  0.78  0.0  0.82  1.0
  As  As0  1  0.39  0.83  0.14  1.0
  As  As1  1  0.12  0.83  0.5  1.0

data_NaHfAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.66
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   93.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfAs2
_chemical_formula_sum   'Na1 Hf1 As2'
_cell_volume   82.61
_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  0.0  0.82  1.0
  As  As2  1  0.12  0.83  0.5  1.0
  As  As3  1  0.39  0.83  0.14  1.0

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