data_ZrPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   7.89
_cell_angle_alpha   102.62
_cell_angle_beta   102.62
_cell_angle_gamma   30.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPb2
_chemical_formula_sum   'Zr2 Pb4'
_cell_volume   158.34
_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  Zr4  1  0.89  0.0  0.05  1.0
  Zr  Zr5  1  0.23  0.0  0.34  1.0
  Pb  Pb0  1  0.02  0.0  0.11  1.0
  Pb  Pb1  1  0.97  0.0  0.07  1.0
  Pb  Pb2  1  0.6  0.0  0.46  1.0
  Pb  Pb3  1  0.21  0.0  0.63  1.0

data_ZrPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   6.33
_cell_length_c   7.89
_cell_angle_alpha   102.62
_cell_angle_beta   90.0
_cell_angle_gamma   105.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPb2
_chemical_formula_sum   'Zr2 Pb4'
_cell_volume   158.34
_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  0.11  0.95  1.0
  Zr  Zr1  1  0.0  0.77  0.66  1.0
  Pb  Pb2  1  0.0  0.03  0.93  1.0
  Pb  Pb3  1  0.0  0.4  0.54  1.0
  Pb  Pb4  1  0.0  0.79  0.37  1.0
  Pb  Pb5  1  0.0  0.98  0.89  1.0

Zr Zr Pb Pb Pb Pb