data_Ba2MoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   3.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MoPd
_chemical_formula_sum   'Ba2 Mo1 Pd1'
_cell_volume   125.71
_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  0.97  0.97  0.96  1.0
  Ba  Ba1  1  0.97  0.03  0.96  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.95  0.0  0.0  1.0

data_Ba2MoPd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.92
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2MoPd
_chemical_formula_sum   'Ba2 Mo1 Pd1'
_cell_volume   125.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.96  0.03  0.97  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.95  1.0

Ba Ba Mo Pd
Ba Ba Mo Pd 0 3 o + + 0 2 + + + 1 3 o o + 1 2 + o + 2 3 - o o 