data_BaNa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Hg
_chemical_formula_sum   'Ba1 Na2 Hg1'
_cell_volume   136.45
_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
  Ba  Ba0  1  0.0  0.0  0.08  1.0
  Na  Na2  1  0.0  0.0  0.12  1.0
  Na  Na3  1  0.57  0.0  0.61  1.0
  Hg  Hg1  1  0.57  0.0  0.16  1.0

data_BaNa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Hg
_chemical_formula_sum   'Ba1 Na2 Hg1'
_cell_volume   136.45
_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
  Ba  Ba0  1  0.0  0.0  0.08  1.0
  Na  Na1  1  0.0  0.0  0.12  1.0
  Na  Na2  1  0.57  0.0  0.61  1.0
  Hg  Hg3  1  0.57  0.0  0.16  1.0

Ba Na Na Hg
Ba Na Na Hg 0 1 o o o 0 2 o o - 0 2 - o o 0 2 - o - 0 3 - o o 1 2 o o o 1 2 - o o 1 2 - o - 1 3 - o o 2 2 o + o 2 2 + o o 2 3 o o o 2 3 o o + 