data_Ba2SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.61
_cell_angle_alpha   102.46
_cell_angle_beta   102.46
_cell_angle_gamma   54.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SiPd
_chemical_formula_sum   'Ba2 Si1 Pd1'
_cell_volume   142.1
_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  0.45  0.0  0.14  1.0
  Ba  Ba1  1  0.59  0.0  0.21  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.02  0.0  0.18  1.0

data_Ba2SiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.57
_cell_length_c   8.61
_cell_angle_alpha   102.46
_cell_angle_beta   90.0
_cell_angle_gamma   117.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SiPd
_chemical_formula_sum   'Ba2 Si1 Pd1'
_cell_volume   142.1
_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  0.41  0.79  1.0
  Ba  Ba1  1  0.0  0.55  0.86  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.98  0.82  1.0

Ba Ba Si Pd