data_NaHf2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   133.1
_cell_angle_beta   133.1
_cell_angle_gamma   68.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Hg
_chemical_formula_sum   'Na1 Hf2 Hg1'
_cell_volume   87.86
_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  Hf0  1  0.19  0.0  0.28  1.0
  Hf  Hf1  1  0.0  0.0  0.56  1.0
  Hg  Hg2  1  0.0  0.19  0.28  1.0

data_NaHf2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.52
_cell_angle_alpha   113.45
_cell_angle_beta   113.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf2Hg
_chemical_formula_sum   'Na1 Hf2 Hg1'
_cell_volume   87.86
_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  0.28  0.08  0.08  1.0
  Hf  Hf2  1  0.56  0.56  0.56  1.0
  Hg  Hg3  1  0.08  0.28  0.08  1.0

Na Hf Hf Hg
Na Hf Hf Hg 0 3 o o o 0 1 o o o 0 2 o o - 1 3 o o o 1 2 o o o 2 3 o o o 