data_BaTaPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.5
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   99.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaPd2
_chemical_formula_sum   'Ba1 Ta1 Pd2'
_cell_volume   96.97
_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  0.14  0.0  0.12  1.0
  Ta  Ta3  1  0.18  0.25  0.21  1.0
  Pd  Pd1  1  0.87  0.25  0.24  1.0
  Pd  Pd2  1  0.65  0.0  0.05  1.0

data_BaTaPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.5
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   99.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaPd2
_chemical_formula_sum   'Ba1 Ta1 Pd2'
_cell_volume   96.97
_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  0.14  0.0  0.12  1.0
  Ta  Ta1  1  0.18  0.25  0.21  1.0
  Pd  Pd2  1  0.65  0.0  0.05  1.0
  Pd  Pd3  1  0.87  0.25  0.24  1.0

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