data_BaTaPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.74
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaPd2
_chemical_formula_sum   'Ba1 Ta1 Pd2'
_cell_volume   91.49
_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
  Ba  Ba0  1  0.0  0.0  0.84  1.0
  Ta  Ta3  1  0.61  0.87  0.08  1.0
  Pd  Pd1  1  0.61  0.87  0.49  1.0
  Pd  Pd2  1  0.0  0.0  0.99  1.0

data_BaTaPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.74
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaPd2
_chemical_formula_sum   'Ba1 Ta1 Pd2'
_cell_volume   91.49
_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
  Ba  Ba0  1  0.0  0.0  0.84  1.0
  Ta  Ta1  1  0.61  0.87  0.08  1.0
  Pd  Pd2  1  0.0  0.0  0.99  1.0
  Pd  Pd3  1  0.61  0.87  0.49  1.0

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