data_Ba2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   7.99
_cell_angle_alpha   104.47
_cell_angle_beta   104.47
_cell_angle_gamma   74.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AsPd
_chemical_formula_sum   'Ba2 As1 Pd1'
_cell_volume   120.4
_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  Ba1  1  0.65  0.0  0.97  1.0
  Ba  Ba2  1  0.34  0.0  0.62  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.75  0.0  0.79  1.0

data_Ba2AsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   7.99
_cell_angle_alpha   75.53
_cell_angle_beta   75.53
_cell_angle_gamma   74.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AsPd
_chemical_formula_sum   'Ba2 As1 Pd1'
_cell_volume   120.4
_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  0.35  0.0  0.97  1.0
  Ba  Ba1  1  0.66  0.0  0.62  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.25  0.0  0.79  1.0

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