data_NaFeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.07
_cell_angle_alpha   105.01
_cell_angle_beta   105.01
_cell_angle_gamma   31.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFeHg2
_chemical_formula_sum   'Na1 Fe1 Hg2'
_cell_volume   82.06
_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  0.66  0.0  0.63  1.0
  Fe  Fe0  1  0.8  0.0  0.93  1.0
  Hg  Hg1  1  0.06  0.0  0.3  1.0
  Hg  Hg2  1  0.8  0.0  0.46  1.0

data_NaFeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.07
_cell_length_c   5.67
_cell_angle_alpha   105.01
_cell_angle_beta   105.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFeHg2
_chemical_formula_sum   'Na1 Fe1 Hg2'
_cell_volume   82.06
_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  0.63  0.66  1.0
  Fe  Fe1  1  0.0  0.93  0.8  1.0
  Hg  Hg2  1  0.0  0.3  0.06  1.0
  Hg  Hg3  1  0.0  0.46  0.8  1.0

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