data_TiGePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   2.86
_cell_angle_alpha   104.4
_cell_angle_beta   104.4
_cell_angle_gamma   117.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGePd2
_chemical_formula_sum   'Ti1 Ge1 Pd2'
_cell_volume   63.0
_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
  Ge  Ge0  1  0.77  0.0  0.0  1.0
  Pd  Pd1  1  0.7  0.74  0.26  1.0
  Pd  Pd2  1  0.7  0.26  0.26  1.0

data_TiGePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.88
_cell_length_c   5.3
_cell_angle_alpha   116.58
_cell_angle_beta   104.4
_cell_angle_gamma   92.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGePd2
_chemical_formula_sum   'Ti1 Ge1 Pd2'
_cell_volume   63.0
_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
  Ge  Ge1  1  0.0  0.0  0.77  1.0
  Pd  Pd2  1  0.52  0.26  0.96  1.0
  Pd  Pd3  1  1.0  0.74  0.44  1.0

Ti Ge Pd Pd