data_TiHg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   5.37
_cell_angle_alpha   101.05
_cell_angle_beta   101.05
_cell_angle_gamma   37.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Au
_chemical_formula_sum   'Ti1 Hg2 Au1'
_cell_volume   80.09
_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  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.79  0.0  0.29  1.0
  Hg  Hg2  1  0.56  0.0  0.97  1.0
  Au  Au0  1  0.18  0.0  0.63  1.0

data_TiHg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.99
_cell_length_c   5.37
_cell_angle_alpha   101.05
_cell_angle_beta   90.0
_cell_angle_gamma   108.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Au
_chemical_formula_sum   'Ti1 Hg2 Au1'
_cell_volume   80.09
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.21  0.71  1.0
  Hg  Hg2  1  0.0  0.44  0.03  1.0
  Au  Au3  1  0.0  0.82  0.37  1.0

Ti Hg Hg Au