data_NaCoHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoHg2
_chemical_formula_sum   'Na1 Co1 Hg2'
_cell_volume   80.78
_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
  Co  Co0  1  0.0  0.0  0.75  1.0
  Hg  Hg1  1  0.64  0.64  0.29  1.0
  Hg  Hg2  1  0.64  0.64  0.2  1.0

data_NaCoHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCoHg2
_chemical_formula_sum   'Na2 Co2 Hg4'
_cell_volume   161.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.0  0.75  1.0
  Hg  Hg2  2  0.14  0.5  0.2  1.0
  Hg  Hg3  2  0.14  0.5  0.29  1.0

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