data_GePb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   142.9
_cell_angle_beta   129.27
_cell_angle_gamma   64.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePb3
_chemical_formula_sum   'Ge1 Pb3'
_cell_volume   115.35
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.7  0.92  1.0
  Pb  Pb2  1  0.0  0.0  0.33  1.0
  Pb  Pb3  1  0.0  0.0  0.4  1.0

data_GePb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   5.4
_cell_length_c   6.3
_cell_angle_alpha   115.36
_cell_angle_beta   108.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePb3
_chemical_formula_sum   'Ge1 Pb3'
_cell_volume   115.35
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.33  0.33  1.0
  Pb  Pb2  1  0.0  0.4  0.4  1.0
  Pb  Pb3  1  0.3  0.23  0.23  1.0

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