data_BaBPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   80.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBPd2
_chemical_formula_sum   'Ba2 B2 Pd4'
_cell_volume   181.16
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Ba  Ba3  1  0.0  0.0  0.11  1.0
  B  B0  1  0.25  0.49  0.55  1.0
  B  B1  1  0.25  0.51  0.66  1.0
  Pd  Pd4  1  0.81  0.09  0.55  1.0
  Pd  Pd5  1  0.69  0.91  0.66  1.0
  Pd  Pd6  1  0.69  0.09  0.55  1.0
  Pd  Pd7  1  0.81  0.91  0.66  1.0

data_BaBPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBPd2
_chemical_formula_sum   'Ba2 B2 Pd4'
_cell_volume   181.16
_cell_formula_units_Z   2
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  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.89  1.0
  B  B2  1  0.25  0.49  0.34  1.0
  B  B3  1  0.25  0.51  0.45  1.0
  Pd  Pd4  1  0.69  0.09  0.34  1.0
  Pd  Pd5  1  0.69  0.91  0.45  1.0
  Pd  Pd6  1  0.81  0.09  0.34  1.0
  Pd  Pd7  1  0.81  0.91  0.45  1.0

Ba Ba B B Pd Pd Pd Pd