data_Na2HfTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   150.15
_cell_angle_beta   123.94
_cell_angle_gamma   64.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfTc
_chemical_formula_sum   'Na2 Hf1 Tc1'
_cell_volume   96.12
_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
  Na  Na2  1  0.59  0.0  0.85  1.0
  Hf  Hf0  1  0.0  0.9  0.1  1.0
  Tc  Tc3  1  0.0  0.0  0.47  1.0

data_Na2HfTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.8
_cell_length_c   6.17
_cell_angle_alpha   118.03
_cell_angle_beta   104.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfTc
_chemical_formula_sum   'Na2 Hf1 Tc1'
_cell_volume   96.12
_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
  Na  Na1  1  0.74  0.15  0.74  1.0
  Hf  Hf2  1  0.9  0.8  0.8  1.0
  Tc  Tc3  1  0.53  0.53  0.53  1.0

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