data_NaHgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.91
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgIr2
_chemical_formula_sum   'Na1 Hg1 Ir2'
_cell_volume   81.4
_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  0.55  1.0
  Hg  Hg0  1  0.39  0.95  0.83  1.0
  Ir  Ir1  1  0.0  0.0  0.48  1.0
  Ir  Ir2  1  0.39  0.95  0.36  1.0

data_NaHgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.91
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgIr2
_chemical_formula_sum   'Na1 Hg1 Ir2'
_cell_volume   81.4
_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  0.55  1.0
  Hg  Hg1  1  0.39  0.95  0.83  1.0
  Ir  Ir2  1  0.0  0.0  0.48  1.0
  Ir  Ir3  1  0.39  0.95  0.36  1.0

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