data_BaB2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.25
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   92.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Pd
_chemical_formula_sum   'Ba1 B2 Pd1'
_cell_volume   74.51
_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  Ba2  1  0.59  0.0  0.6  1.0
  B  B0  1  0.53  0.13  0.03  1.0
  B  B1  1  0.65  0.13  0.18  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_BaB2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.25
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   92.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Pd
_chemical_formula_sum   'Ba1 B2 Pd1'
_cell_volume   74.51
_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  0.59  0.0  0.6  1.0
  B  B1  1  0.53  0.13  0.03  1.0
  B  B2  1  0.65  0.13  0.18  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ba B B Pd
Ba B B Pd 0 1 o o + 0 2 o o o 0 3 + o + 1 2 o o o 1 3 + o o 1 3 o o o 2 3 + o o 