data_Ba2NiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiPd
_chemical_formula_sum   'Ba2 Ni1 Pd1'
_cell_volume   116.68
_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  0.93  0.04  0.93  1.0
  Ba  Ba1  1  0.93  0.96  0.93  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.85  0.0  0.0  1.0

data_Ba2NiPd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.86
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2NiPd
_chemical_formula_sum   'Ba2 Ni1 Pd1'
_cell_volume   116.7
_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  0.93  0.04  0.93  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  -0.0  0.0  0.85  1.0

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