data_Ti2TePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   3.36
_cell_angle_alpha   91.65
_cell_angle_beta   91.65
_cell_angle_gamma   105.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TePd
_chemical_formula_sum   'Ti2 Te1 Pd1'
_cell_volume   71.24
_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  0.34  0.13  0.68  1.0
  Ti  Ti3  1  0.34  0.87  0.68  1.0
  Te  Te1  1  0.84  0.0  0.0  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_Ti2TePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   105.65
_cell_angle_beta   91.65
_cell_angle_gamma   91.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TePd
_chemical_formula_sum   'Ti2 Te1 Pd1'
_cell_volume   71.24
_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  0.68  0.34  0.13  1.0
  Ti  Ti1  1  0.68  0.34  0.87  1.0
  Te  Te2  1  0.0  0.84  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ti Ti Te Pd