data_NaLiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiHg2
_chemical_formula_sum   'Na1 Li1 Hg2'
_cell_volume   94.11
_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  0.58  0.0  0.67  1.0
  Li  Li2  1  0.0  0.0  0.84  1.0
  Hg  Hg0  1  0.0  0.0  0.81  1.0
  Hg  Hg1  1  0.58  0.0  0.85  1.0

data_NaLiHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaLiHg2
_chemical_formula_sum   'Na1 Li1 Hg2'
_cell_volume   94.15
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.58  0.0  0.67  1.0
  Li  Li1  1  0.0  0.0  0.84  1.0
  Hg  Hg2  1  0.0  0.0  0.81  1.0
  Hg  Hg3  1  0.58  0.0  0.85  1.0

Na Li Hg Hg
Na Li Hg Hg 0 3 o o o 1 2 o o o 