data_TaTi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   144.6
_cell_angle_beta   131.51
_cell_angle_gamma   61.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Pd
_chemical_formula_sum   'Ta1 Ti2 Pd1'
_cell_volume   66.8
_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
  Ta  Ta1  1  0.0  0.21  0.29  1.0
  Ti  Ti2  1  0.0  0.0  0.24  1.0
  Ti  Ti3  1  0.64  0.0  0.35  1.0
  Pd  Pd0  1  0.0  0.0  0.62  1.0

data_TaTi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.42
_cell_length_c   5.38
_cell_angle_alpha   114.24
_cell_angle_beta   107.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Pd
_chemical_formula_sum   'Ta1 Ti2 Pd1'
_cell_volume   66.8
_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
  Ta  Ta0  1  0.71  0.92  0.92  1.0
  Ti  Ti1  1  0.29  0.65  0.29  1.0
  Ti  Ti2  1  0.76  0.76  0.76  1.0
  Pd  Pd3  1  0.38  0.38  0.38  1.0

Ta Ti Ti Pd