data_Zr3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   15.66
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Pb
_chemical_formula_sum   'Zr18 Pb6'
_cell_volume   558.99
_cell_formula_units_Z   6
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  Zr6  1  0.66  0.63  0.84  1.0
  Zr  Zr7  1  0.66  0.03  0.84  1.0
  Zr  Zr8  1  0.65  0.83  0.24  1.0
  Zr  Zr9  1  0.66  0.0  0.51  1.0
  Zr  Zr10  1  0.65  0.46  0.91  1.0
  Zr  Zr11  1  0.65  0.2  0.91  1.0
  Zr  Zr12  1  0.0  0.0  0.4  1.0
  Zr  Zr13  1  0.0  0.41  0.02  1.0
  Zr  Zr14  1  0.0  0.25  0.02  1.0
  Zr  Zr15  1  0.55  0.63  0.84  1.0
  Zr  Zr16  1  0.55  0.03  0.84  1.0
  Zr  Zr17  1  0.56  0.83  0.24  1.0
  Zr  Zr18  1  0.55  0.0  0.51  1.0
  Zr  Zr19  1  0.56  0.46  0.91  1.0
  Zr  Zr20  1  0.56  0.2  0.91  1.0
  Zr  Zr21  1  0.11  0.83  0.35  1.0
  Zr  Zr22  1  0.11  0.58  0.72  1.0
  Zr  Zr23  1  0.11  0.08  0.72  1.0
  Pb  Pb0  1  0.0  0.83  0.26  1.0
  Pb  Pb1  1  0.0  0.61  0.71  1.0
  Pb  Pb2  1  0.0  0.05  0.71  1.0
  Pb  Pb3  1  0.11  0.0  0.49  1.0
  Pb  Pb4  1  0.11  0.45  0.03  1.0
  Pb  Pb5  1  0.11  0.22  0.03  1.0

data_Zr3Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   6.21
_cell_length_c   15.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Pb
_chemical_formula_sum   'Zr18 Pb6'
_cell_volume   558.99
_cell_formula_units_Z   6
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  0.02  -0.0  0.41  1.0
  Zr  Zr1  1  0.02  -0.0  0.25  1.0
  Zr  Zr2  1  0.24  0.56  0.83  1.0
  Zr  Zr3  1  0.24  0.65  0.83  1.0
  Zr  Zr4  1  0.35  0.11  0.83  1.0
  Zr  Zr5  1  0.4  0.0  0.0  1.0
  Zr  Zr6  1  0.51  0.55  0.0  1.0
  Zr  Zr7  1  0.51  0.66  0.0  1.0
  Zr  Zr8  1  0.72  0.11  0.08  1.0
  Zr  Zr9  1  0.72  0.11  0.58  1.0
  Zr  Zr10  1  0.84  0.55  0.03  1.0
  Zr  Zr11  1  0.84  0.55  0.63  1.0
  Zr  Zr12  1  0.84  0.66  0.03  1.0
  Zr  Zr13  1  0.84  0.66  0.63  1.0
  Zr  Zr14  1  0.91  0.56  0.2  1.0
  Zr  Zr15  1  0.91  0.56  0.46  1.0
  Zr  Zr16  1  0.91  0.65  0.2  1.0
  Zr  Zr17  1  0.91  0.65  0.46  1.0
  Pb  Pb18  1  0.03  0.11  0.22  1.0
  Pb  Pb19  1  0.03  0.11  0.45  1.0
  Pb  Pb20  1  0.26  -0.0  0.83  1.0
  Pb  Pb21  1  0.49  0.11  0.0  1.0
  Pb  Pb22  1  0.71  -0.0  0.61  1.0
  Pb  Pb23  1  0.71  -0.0  0.05  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Pb Pb Pb Pb Pb Pb