data_Na2TiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   5.15
_cell_angle_alpha   103.28
_cell_angle_beta   103.28
_cell_angle_gamma   30.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiHg
_chemical_formula_sum   'Na2 Ti1 Hg1'
_cell_volume   92.45
_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  0.49  0.0  0.29  1.0
  Na  Na2  1  0.86  0.0  0.71  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.18  0.0  0.5  1.0

data_Na2TiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.15
_cell_length_c   6.01
_cell_angle_alpha   103.28
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiHg
_chemical_formula_sum   'Na2 Ti1 Hg1'
_cell_volume   92.45
_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  0.29  0.49  1.0
  Na  Na1  1  0.0  0.71  0.86  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.5  0.18  1.0

Na Na Ti Hg