data_NaZr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.26
_cell_angle_alpha   108.01
_cell_angle_beta   108.01
_cell_angle_gamma   30.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Pd
_chemical_formula_sum   'Na1 Zr2 Pd1'
_cell_volume   87.94
_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  0.0  0.0  1.0
  Zr  Zr2  1  0.46  0.0  0.45  1.0
  Zr  Zr3  1  0.27  0.0  0.54  1.0
  Pd  Pd1  1  0.87  0.0  0.49  1.0

data_NaZr2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.26
_cell_length_c   5.91
_cell_angle_alpha   108.01
_cell_angle_beta   105.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Pd
_chemical_formula_sum   'Na1 Zr2 Pd1'
_cell_volume   87.94
_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  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.45  0.46  1.0
  Zr  Zr2  1  0.0  0.54  0.27  1.0
  Pd  Pd3  1  0.0  0.49  0.87  1.0

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