data_NaHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgAu2
_chemical_formula_sum   'Na1 Hg1 Au2'
_cell_volume   80.72
_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
  Hg  Hg2  1  0.04  0.0  0.0  1.0
  Au  Au0  1  0.52  0.16  0.54  1.0
  Au  Au1  1  0.52  0.84  0.54  1.0

data_NaHgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   109.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgAu2
_chemical_formula_sum   'Na1 Hg1 Au2'
_cell_volume   80.72
_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
  Hg  Hg1  1  0.0  0.04  0.0  1.0
  Au  Au2  1  0.54  0.52  0.16  1.0
  Au  Au3  1  0.54  0.52  0.84  1.0

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