data_Na2ZrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.62
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   94.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrPd
_chemical_formula_sum   'Na2 Zr1 Pd1'
_cell_volume   97.91
_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  0.43  0.81  0.87  1.0
  Na  Na1  1  0.6  0.0  0.28  1.0
  Zr  Zr3  1  0.23  0.0  0.47  1.0
  Pd  Pd2  1  0.95  0.81  0.31  1.0

data_Na2ZrPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.62
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   94.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrPd
_chemical_formula_sum   'Na2 Zr1 Pd1'
_cell_volume   97.91
_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  0.43  0.81  0.87  1.0
  Na  Na1  1  0.6  0.0  0.28  1.0
  Zr  Zr2  1  0.23  0.0  0.47  1.0
  Pd  Pd3  1  0.95  0.81  0.31  1.0

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