data_NaNbHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   136.31
_cell_angle_beta   136.31
_cell_angle_gamma   63.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNbHg2
_chemical_formula_sum   'Na1 Nb1 Hg2'
_cell_volume   86.31
_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  Na2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.11  0.0  0.42  1.0
  Hg  Hg0  1  0.0  0.0  0.83  1.0
  Hg  Hg1  1  0.0  0.11  0.42  1.0

data_NaNbHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.68
_cell_angle_alpha   111.84
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNbHg2
_chemical_formula_sum   'Na1 Nb1 Hg2'
_cell_volume   86.31
_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
  Nb  Nb1  1  0.42  0.3  0.3  1.0
  Hg  Hg2  1  0.3  0.42  0.3  1.0
  Hg  Hg3  1  0.83  0.83  0.83  1.0

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