data_GeRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   46.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRuPb2
_chemical_formula_sum   'Ge1 Ru1 Pb2'
_cell_volume   91.56
_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  0.74  1.0
  Ru  Ru3  1  0.01  0.0  0.12  1.0
  Pb  Pb1  1  0.01  0.0  0.08  1.0
  Pb  Pb2  1  0.0  0.0  0.82  1.0

data_GeRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.43
_cell_length_c   5.59
_cell_angle_alpha   113.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeRuPb2
_chemical_formula_sum   'Ge1 Ru1 Pb2'
_cell_volume   91.56
_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  0.74  0.74  1.0
  Ru  Ru1  1  0.99  0.12  0.12  1.0
  Pb  Pb2  1  0.0  0.82  0.82  1.0
  Pb  Pb3  1  0.99  0.08  0.08  1.0

Ge Ru Pb Pb
Ge Ru Pb Pb 0 3 o o o 1 2 o o o 