data_Na2CaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaPd
_chemical_formula_sum   'Na2 Ca1 Pd1'
_cell_volume   114.57
_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  0.8  0.8  0.06  1.0
  Na  Na2  1  0.0  0.0  0.71  1.0
  Ca  Ca0  1  0.0  0.0  0.95  1.0
  Pd  Pd3  1  0.8  0.8  0.49  1.0

data_Na2CaPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2CaPd
_chemical_formula_sum   'Na4 Ca2 Pd2'
_cell_volume   229.13
_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
  Na  Na0  2  0.0  0.0  0.71  1.0
  Na  Na1  2  0.3  0.5  0.06  1.0
  Ca  Ca2  2  0.0  0.0  0.95  1.0
  Pd  Pd3  2  0.3  0.5  0.49  1.0

Na Na Ca Pd
Na Na Ca Pd 0 2 + + - 1 3 - - o 1 2 o o o 