data_Zr5Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   7.72
_cell_angle_alpha   107.15
_cell_angle_beta   107.15
_cell_angle_gamma   32.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Pd
_chemical_formula_sum   'Zr5 Pd1'
_cell_volume   131.16
_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
  Zr  Zr1  1  0.88  0.0  0.72  1.0
  Zr  Zr2  1  0.86  0.0  0.61  1.0
  Zr  Zr3  1  0.13  0.0  0.33  1.0
  Zr  Zr4  1  0.12  0.0  0.23  1.0
  Zr  Zr5  1  0.32  0.0  0.94  1.0
  Pd  Pd0  1  0.57  0.0  0.33  1.0

data_Zr5Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.75
_cell_length_c   7.72
_cell_angle_alpha   107.15
_cell_angle_beta   90.0
_cell_angle_gamma   106.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Pd
_chemical_formula_sum   'Zr5 Pd1'
_cell_volume   131.16
_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
  Zr  Zr0  1  0.0  0.12  0.28  1.0
  Zr  Zr1  1  0.0  0.14  0.39  1.0
  Zr  Zr2  1  0.0  0.68  0.06  1.0
  Zr  Zr3  1  0.0  0.87  0.67  1.0
  Zr  Zr4  1  0.0  0.88  0.77  1.0
  Pd  Pd5  1  0.0  0.43  0.67  1.0

Zr Zr Zr Zr Zr Pd