data_BaNaPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.98
_cell_angle_alpha   113.55
_cell_angle_beta   113.55
_cell_angle_gamma   55.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaPd2
_chemical_formula_sum   'Ba1 Na1 Pd2'
_cell_volume   108.67
_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  0.05  0.0  0.67  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.11  0.0  0.83  1.0
  Pd  Pd3  1  0.99  0.0  0.51  1.0

data_BaNaPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.97
_cell_length_c   5.98
_cell_angle_alpha   113.55
_cell_angle_beta   90.0
_cell_angle_gamma   117.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaPd2
_chemical_formula_sum   'Ba1 Na1 Pd2'
_cell_volume   108.67
_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  0.95  0.33  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.01  0.49  1.0
  Pd  Pd3  1  0.0  0.89  0.17  1.0

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