data_NaHfTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.77
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHfTc2
_chemical_formula_sum   'Na1 Hf1 Tc2'
_cell_volume   83.59
_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  0.77  1.0
  Hf  Hf0  1  0.5  0.89  0.08  1.0
  Tc  Tc2  1  0.5  0.89  0.57  1.0
  Tc  Tc3  1  0.0  0.0  0.66  1.0

data_NaHfTc2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.77
_cell_length_b   3.0
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaHfTc2
_chemical_formula_sum   'Na1 Hf1 Tc2'
_cell_volume   83.59
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.77  1.0
  Hf  Hf1  1  0.89  0.5  0.08  1.0
  Tc  Tc2  1  0.0  0.0  0.66  1.0
  Tc  Tc3  1  0.89  0.5  0.57  1.0

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