data_ZrPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   6.41
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPb3
_chemical_formula_sum   'Zr2 Pb6'
_cell_volume   218.83
_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  Zr6  1  0.0  0.0  0.7  1.0
  Zr  Zr7  1  0.87  0.2  0.25  1.0
  Pb  Pb0  1  0.87  0.0  0.28  1.0
  Pb  Pb1  1  0.0  0.2  0.67  1.0
  Pb  Pb2  1  0.0  0.6  0.82  1.0
  Pb  Pb3  1  0.0  0.8  0.82  1.0
  Pb  Pb4  1  0.87  0.81  0.12  1.0
  Pb  Pb5  1  0.87  0.6  0.12  1.0

data_ZrPb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   5.94
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPb3
_chemical_formula_sum   'Zr2 Pb6'
_cell_volume   218.83
_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  0.3  0.0  1.0
  Zr  Zr1  1  0.13  0.75  0.8  1.0
  Pb  Pb2  1  0.0  0.18  0.2  1.0
  Pb  Pb3  1  0.0  0.33  0.8  1.0
  Pb  Pb4  1  0.0  0.18  0.4  1.0
  Pb  Pb5  1  0.13  0.72  0.0  1.0
  Pb  Pb6  1  0.13  0.88  0.19  1.0
  Pb  Pb7  1  0.13  0.88  0.4  1.0

Zr Zr Pb Pb Pb Pb Pb Pb
Zr Zr Pb Pb Pb Pb Pb Pb 0 5 o - o 0 3 o o o 1 2 o o o 2 6 o - o 4 5 o o o 6 7 o o o 