data_BaNa2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   139.3
_cell_angle_beta   139.3
_cell_angle_gamma   58.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Pd
_chemical_formula_sum   'Ba1 Na2 Pd1'
_cell_volume   121.82
_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  0.76  1.0
  Na  Na1  1  0.0  0.3  0.88  1.0
  Na  Na2  1  0.3  0.0  0.88  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_BaNa2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   119.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNa2Pd
_chemical_formula_sum   'Ba2 Na4 Pd2'
_cell_volume   243.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.26  0.5  0.76  1.0
  Na  Na1  4  0.23  0.35  0.58  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

Ba Na Na Pd
Ba Na Na Pd 0 1 o o o 0 2 o o o 0 3 o o + 