data_Na2HfRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   3.0
_cell_angle_alpha   101.51
_cell_angle_beta   101.51
_cell_angle_gamma   130.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfRe
_chemical_formula_sum   'Na2 Hf1 Re1'
_cell_volume   82.47
_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  0.62  0.92  0.32  1.0
  Na  Na2  1  0.62  0.08  0.32  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.68  0.0  0.0  1.0

data_Na2HfRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.73
_cell_length_c   6.42
_cell_angle_alpha   110.26
_cell_angle_beta   101.51
_cell_angle_gamma   95.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfRe
_chemical_formula_sum   'Na2 Hf1 Re1'
_cell_volume   82.47
_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  0.24  0.92  0.54  1.0
  Na  Na1  1  0.4  0.08  0.7  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.68  1.0

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