data_NaTi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.14
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   92.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Hg
_chemical_formula_sum   'Na1 Ti2 Hg1'
_cell_volume   81.5
_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  0.28  0.0  0.15  1.0
  Ti  Ti2  1  0.04  0.57  0.37  1.0
  Ti  Ti3  1  0.46  0.0  0.04  1.0
  Hg  Hg0  1  0.86  0.57  0.96  1.0

data_NaTi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.14
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   92.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Hg
_chemical_formula_sum   'Na1 Ti2 Hg1'
_cell_volume   81.5
_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  0.28  0.0  0.15  1.0
  Ti  Ti1  1  0.04  0.57  0.37  1.0
  Ti  Ti2  1  0.46  0.0  0.04  1.0
  Hg  Hg3  1  0.86  0.57  0.96  1.0

Na Ti Ti Hg