data_TiHgPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.12
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   92.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgPd2
_chemical_formula_sum   'Ti1 Hg1 Pd2'
_cell_volume   67.19
_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  0.75  0.0  0.98  1.0
  Hg  Hg0  1  0.39  0.06  0.33  1.0
  Pd  Pd1  1  0.66  0.0  0.57  1.0
  Pd  Pd2  1  0.3  0.06  0.15  1.0

data_TiHgPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.12
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   92.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgPd2
_chemical_formula_sum   'Ti1 Hg1 Pd2'
_cell_volume   67.19
_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  0.75  0.0  0.98  1.0
  Hg  Hg1  1  0.39  0.06  0.33  1.0
  Pd  Pd2  1  0.3  0.06  0.15  1.0
  Pd  Pd3  1  0.66  0.0  0.57  1.0

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