data_NaHfTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.48
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfTa2
_chemical_formula_sum   'Na1 Hf1 Ta2'
_cell_volume   84.6
_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  0.96  1.0
  Hf  Hf0  1  0.44  0.24  0.1  1.0
  Ta  Ta2  1  0.44  0.24  0.24  1.0
  Ta  Ta3  1  0.0  0.0  0.56  1.0

data_NaHfTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.48
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfTa2
_chemical_formula_sum   'Na1 Hf1 Ta2'
_cell_volume   84.6
_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  0.96  1.0
  Hf  Hf1  1  0.44  0.24  0.1  1.0
  Ta  Ta2  1  0.0  0.0  0.56  1.0
  Ta  Ta3  1  0.44  0.24  0.24  1.0

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