data_Ta3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   142.81
_cell_angle_beta   128.91
_cell_angle_gamma   64.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Pd
_chemical_formula_sum   'Ta3 Pd1'
_cell_volume   70.23
_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  0.3  0.23  1.0
  Ta  Ta2  1  0.0  0.0  0.5  1.0
  Ta  Ta3  1  0.7  0.0  0.27  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_Ta3Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.6
_cell_length_c   5.33
_cell_angle_alpha   115.55
_cell_angle_beta   108.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Pd
_chemical_formula_sum   'Ta3 Pd1'
_cell_volume   70.23
_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  0.43  0.73  0.43  1.0
  Ta  Ta1  1  0.5  0.5  0.5  1.0
  Ta  Ta2  1  0.77  0.07  0.07  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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