data_TaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   151.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd
_chemical_formula_sum   'Ta2 Pd2'
_cell_volume   67.48
_cell_formula_units_Z   2
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  Ta2  1  0.4  0.15  0.35  1.0
  Ta  Ta3  1  0.4  0.85  0.12  1.0
  Pd  Pd0  1  0.4  0.44  0.35  1.0
  Pd  Pd1  1  0.4  0.56  0.12  1.0

data_TaPd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.79
_cell_length_b   4.47
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   104.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TaPd
_chemical_formula_sum   'Ta2 Pd2'
_cell_volume   67.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.15  0.38  0.65  1.0
  Pd  Pd1  2  0.44  0.38  0.94  1.0

Ta Ta Pd Pd
Ta Ta Pd Pd 0 2 o o o 0 1 o - o 1 3 o o o 2 3 o o o 