data_Ti2HgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.06
_cell_angle_alpha   101.98
_cell_angle_beta   101.98
_cell_angle_gamma   34.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgPd
_chemical_formula_sum   'Ti2 Hg1 Pd1'
_cell_volume   69.39
_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  Ti2  1  0.47  0.0  0.09  1.0
  Ti  Ti3  1  0.62  0.0  0.67  1.0
  Hg  Hg0  1  0.18  0.0  0.52  1.0
  Pd  Pd1  1  0.81  0.0  0.12  1.0

data_Ti2HgPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.97
_cell_length_c   5.06
_cell_angle_alpha   101.98
_cell_angle_beta   90.0
_cell_angle_gamma   107.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2HgPd
_chemical_formula_sum   'Ti2 Hg1 Pd1'
_cell_volume   69.39
_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  0.38  0.33  1.0
  Ti  Ti1  1  0.0  0.53  0.91  1.0
  Hg  Hg2  1  0.0  0.82  0.48  1.0
  Pd  Pd3  1  0.0  0.19  0.88  1.0

Ti Ti Hg Pd
Ti Ti Hg Pd 0 3 o o o 0 1 o o - 1 2 o o o 1 3 o o + 2 3 - o o 