data_NaZn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.95
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   93.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZn2Hg
_chemical_formula_sum   'Na1 Zn2 Hg1'
_cell_volume   90.05
_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  Na1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.75  0.48  0.37  1.0
  Zn  Zn3  1  0.2  0.48  0.2  1.0
  Hg  Hg0  1  0.48  0.0  0.78  1.0

data_NaZn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.95
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   93.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZn2Hg
_chemical_formula_sum   'Na1 Zn2 Hg1'
_cell_volume   90.05
_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
  Zn  Zn1  1  0.2  0.48  0.2  1.0
  Zn  Zn2  1  0.75  0.48  0.37  1.0
  Hg  Hg3  1  0.48  0.0  0.78  1.0

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