data_ZrGePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGePb2
_chemical_formula_sum   'Zr1 Ge1 Pb2'
_cell_volume   100.94
_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  Zr3  1  0.0  0.0  0.66  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.06  0.0  0.35  1.0
  Pb  Pb2  1  0.06  0.0  0.98  1.0

data_ZrGePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGePb2
_chemical_formula_sum   'Zr1 Ge1 Pb2'
_cell_volume   100.94
_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  0.0  0.66  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.06  0.0  0.35  1.0
  Pb  Pb3  1  0.06  0.0  0.98  1.0

Zr Ge Pb Pb
Zr Ge Pb Pb 0 0 o + o 0 0 + o o 0 2 o o o 0 1 o o + 0 3 o o o 1 3 o o - 1 2 o o o 2 2 o + o 2 2 + o o 2 3 o o - 