data_TaPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.87
_cell_angle_alpha   99.92
_cell_angle_beta   99.92
_cell_angle_gamma   34.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd3
_chemical_formula_sum   'Ta1 Pd3'
_cell_volume   63.36
_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  Ta3  1  0.2  0.0  0.39  1.0
  Pd  Pd0  1  0.74  0.0  0.21  1.0
  Pd  Pd1  1  0.66  0.0  0.57  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_TaPd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.86
_cell_length_c   4.87
_cell_angle_alpha   99.92
_cell_angle_beta   90.0
_cell_angle_gamma   107.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd3
_chemical_formula_sum   'Ta1 Pd3'
_cell_volume   63.36
_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  0.0  0.8  0.61  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.26  0.79  1.0
  Pd  Pd3  1  0.0  0.34  0.43  1.0

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