data_BaB2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   126.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Pd
_chemical_formula_sum   'Ba1 B2 Pd1'
_cell_volume   77.97
_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  Ba2  1  0.62  0.0  0.96  1.0
  B  B0  1  0.62  0.0  0.89  1.0
  B  B1  1  0.0  0.0  0.48  1.0
  Pd  Pd3  1  0.0  0.0  0.19  1.0

data_BaB2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.63
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Pd
_chemical_formula_sum   'Ba1 B2 Pd1'
_cell_volume   77.97
_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  0.0  0.62  0.96  1.0
  B  B1  1  0.0  0.0  0.48  1.0
  B  B2  1  0.0  0.62  0.89  1.0
  Pd  Pd3  1  0.0  0.0  0.19  1.0

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