data_Na2LaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   7.87
_cell_angle_alpha   102.1
_cell_angle_beta   102.1
_cell_angle_gamma   53.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LaPd
_chemical_formula_sum   'Na2 La1 Pd1'
_cell_volume   124.49
_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
  Na  Na1  1  0.21  0.0  0.22  1.0
  Na  Na2  1  0.53  0.0  0.4  1.0
  La  La0  1  0.69  0.0  0.54  1.0
  Pd  Pd3  1  0.06  0.0  0.98  1.0

data_Na2LaPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.5
_cell_length_c   7.87
_cell_angle_alpha   102.1
_cell_angle_beta   90.0
_cell_angle_gamma   116.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LaPd
_chemical_formula_sum   'Na2 La1 Pd1'
_cell_volume   124.49
_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
  Na  Na0  1  0.0  0.47  0.6  1.0
  Na  Na1  1  0.0  0.79  0.78  1.0
  La  La2  1  0.0  0.31  0.46  1.0
  Pd  Pd3  1  0.0  0.94  0.02  1.0

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