data_BaRePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   6.71
_cell_angle_alpha   96.81
_cell_angle_beta   96.81
_cell_angle_gamma   37.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRePd2
_chemical_formula_sum   'Ba1 Re1 Pd2'
_cell_volume   87.1
_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  0.0  0.0  1.0
  Re  Re3  1  0.95  0.0  0.33  1.0
  Pd  Pd1  1  0.54  0.0  0.44  1.0
  Pd  Pd2  1  0.37  0.0  0.22  1.0

data_BaRePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.62
_cell_length_c   6.71
_cell_angle_alpha   96.81
_cell_angle_beta   90.0
_cell_angle_gamma   108.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRePd2
_chemical_formula_sum   'Ba1 Re1 Pd2'
_cell_volume   87.1
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.05  0.67  1.0
  Pd  Pd2  1  0.0  0.46  0.56  1.0
  Pd  Pd3  1  0.0  0.63  0.78  1.0

Ba Re Pd Pd