data_BaMoPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.85
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMoPd2
_chemical_formula_sum   'Ba1 Mo1 Pd2'
_cell_volume   86.94
_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  0.51  0.92  0.63  1.0
  Mo  Mo1  1  0.0  0.0  0.26  1.0
  Pd  Pd2  1  0.51  0.92  0.39  1.0
  Pd  Pd3  1  0.0  0.0  0.4  1.0

data_BaMoPd2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.85
_cell_length_b   3.02
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaMoPd2
_chemical_formula_sum   'Ba1 Mo1 Pd2'
_cell_volume   86.94
_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  1  0.92  0.0  0.63  1.0
  Mo  Mo1  1  0.0  0.5  0.26  1.0
  Pd  Pd2  1  0.0  0.5  0.4  1.0
  Pd  Pd3  1  0.92  0.0  0.39  1.0

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