data_TiZn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   142.69
_cell_angle_beta   131.04
_cell_angle_gamma   63.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Hg
_chemical_formula_sum   'Ti1 Zn2 Hg1'
_cell_volume   69.98
_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
  Ti  Ti1  1  0.0  0.0  0.21  1.0
  Zn  Zn2  1  0.0  0.23  0.49  1.0
  Zn  Zn3  1  0.0  0.0  0.97  1.0
  Hg  Hg0  1  0.0  0.23  0.06  1.0

data_TiZn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.45
_cell_length_c   5.37
_cell_angle_alpha   114.48
_cell_angle_beta   108.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2Hg
_chemical_formula_sum   'Ti1 Zn2 Hg1'
_cell_volume   69.98
_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
  Ti  Ti0  1  0.0  0.21  0.21  1.0
  Zn  Zn1  1  0.0  0.97  0.97  1.0
  Zn  Zn2  1  0.77  0.27  0.27  1.0
  Hg  Hg3  1  0.77  0.83  0.83  1.0

Ti Zn Zn Hg