data_Na3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   16.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Hg
_chemical_formula_sum   'Na18 Hg6'
_cell_volume   678.16
_cell_formula_units_Z   6
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  Na6  1  0.08  0.93  0.15  1.0
  Na  Na7  1  0.79  0.93  0.15  1.0
  Na  Na8  1  0.44  0.09  0.15  1.0
  Na  Na9  1  0.36  0.02  0.44  1.0
  Na  Na10  1  0.64  0.02  0.44  1.0
  Na  Na11  1  0.0  0.87  0.44  1.0
  Na  Na12  1  0.72  0.96  0.9  1.0
  Na  Na13  1  0.28  0.96  0.9  1.0
  Na  Na14  1  0.0  0.99  0.9  1.0
  Na  Na15  1  0.72  0.96  0.39  1.0
  Na  Na16  1  0.28  0.96  0.39  1.0
  Na  Na17  1  0.0  0.99  0.39  1.0
  Na  Na18  1  0.72  0.99  0.68  1.0
  Na  Na19  1  0.15  0.99  0.68  1.0
  Na  Na20  1  0.44  0.96  0.68  1.0
  Na  Na21  1  0.72  0.99  0.19  1.0
  Na  Na22  1  0.15  0.99  0.19  1.0
  Na  Na23  1  0.44  0.96  0.19  1.0
  Hg  Hg0  1  0.0  0.0  0.15  1.0
  Hg  Hg1  1  0.0  0.0  0.44  1.0
  Hg  Hg2  1  0.0  0.97  0.21  1.0
  Hg  Hg3  1  0.0  0.97  0.66  1.0
  Hg  Hg4  1  0.44  0.98  0.92  1.0
  Hg  Hg5  1  0.44  0.98  0.37  1.0

data_Na3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   16.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Hg
_chemical_formula_sum   'Na18 Hg6'
_cell_volume   678.16
_cell_formula_units_Z   6
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  0.87  0.44  1.0
  Na  Na1  1  0.0  0.99  0.39  1.0
  Na  Na2  1  0.0  0.99  0.9  1.0
  Na  Na3  1  0.08  0.93  0.15  1.0
  Na  Na4  1  0.15  0.99  0.19  1.0
  Na  Na5  1  0.15  0.99  0.68  1.0
  Na  Na6  1  0.28  0.96  0.39  1.0
  Na  Na7  1  0.28  0.96  0.9  1.0
  Na  Na8  1  0.36  0.02  0.44  1.0
  Na  Na9  1  0.44  0.09  0.15  1.0
  Na  Na10  1  0.44  0.96  0.19  1.0
  Na  Na11  1  0.44  0.96  0.68  1.0
  Na  Na12  1  0.64  0.02  0.44  1.0
  Na  Na13  1  0.72  0.96  0.39  1.0
  Na  Na14  1  0.72  0.96  0.9  1.0
  Na  Na15  1  0.72  0.99  0.19  1.0
  Na  Na16  1  0.72  0.99  0.68  1.0
  Na  Na17  1  0.79  0.93  0.15  1.0
  Hg  Hg18  1  0.0  0.0  0.15  1.0
  Hg  Hg19  1  0.0  0.0  0.44  1.0
  Hg  Hg20  1  0.0  0.97  0.21  1.0
  Hg  Hg21  1  0.0  0.97  0.66  1.0
  Hg  Hg22  1  0.44  0.98  0.37  1.0
  Hg  Hg23  1  0.44  0.98  0.92  1.0

Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Hg Hg Hg Hg Hg Hg
Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Na Hg Hg Hg Hg Hg Hg 0 18 o + o 0 16 o o o 1 15 o o o 1 18 + + o 2 17 o - o 3 10 o - o 4 9 o - o 5 19 o + o 6 22 o o o 6 8 + o o 7 22 o o o 7 8 o o o 10 23 o o o 11 19 o + o 12 14 o o o 12 21 + o o 13 21 o o o 13 14 o o o 16 20 o o o 18 20 o - o 