data_Zr3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.89
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Pd
_chemical_formula_sum   'Zr6 Pd2'
_cell_volume   165.24
_cell_formula_units_Z   2
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
  Zr  Zr2  1  0.0  0.0  0.38  1.0
  Zr  Zr3  1  0.52  0.47  0.87  1.0
  Zr  Zr4  1  0.0  0.47  0.69  1.0
  Zr  Zr5  1  0.52  0.95  0.18  1.0
  Zr  Zr6  1  0.52  0.42  0.87  1.0
  Zr  Zr7  1  0.0  0.42  0.69  1.0
  Pd  Pd0  1  0.52  0.0  0.91  1.0
  Pd  Pd1  1  0.0  0.95  0.65  1.0

data_Zr3Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.56
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Pd
_chemical_formula_sum   'Zr6 Pd2'
_cell_volume   165.24
_cell_formula_units_Z   2
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
  Zr  Zr0  1  -0.0  0.31  0.58  1.0
  Zr  Zr1  1  -0.0  0.31  0.53  1.0
  Zr  Zr2  1  0.0  0.62  0.0  1.0
  Zr  Zr3  1  0.48  0.13  0.53  1.0
  Zr  Zr4  1  0.48  0.13  0.58  1.0
  Zr  Zr5  1  0.48  0.82  0.05  1.0
  Pd  Pd6  1  -0.0  0.35  0.05  1.0
  Pd  Pd7  1  0.48  0.09  0.0  1.0

Zr Zr Zr Zr Zr Zr Pd Pd