data_Na2ZrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   4.9
_cell_angle_alpha   110.56
_cell_angle_beta   110.56
_cell_angle_gamma   26.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrPd
_chemical_formula_sum   'Na2 Zr1 Pd1'
_cell_volume   89.74
_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  0.44  0.0  0.23  1.0
  Na  Na1  1  0.8  0.0  0.33  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.62  0.0  0.28  1.0

data_Na2ZrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.9
_cell_length_c   6.68
_cell_angle_alpha   110.56
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrPd
_chemical_formula_sum   'Na2 Zr1 Pd1'
_cell_volume   89.74
_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  0.23  0.44  1.0
  Na  Na1  1  0.0  0.33  0.8  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.28  0.62  1.0

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