data_Ge6P2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   13.11
_cell_length_c   13.11
_cell_angle_alpha   15.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge6P2Pd
_chemical_formula_sum   'Ge6 P2 Pd1'
_cell_volume   168.5
_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  0.39  1.0
  Ge  Ge1  1  0.0  0.0  0.04  1.0
  Ge  Ge2  1  0.78  0.0  0.8  1.0
  Ge  Ge3  1  0.78  0.0  0.92  1.0
  Ge  Ge4  1  0.78  0.0  0.96  1.0
  Ge  Ge5  1  0.78  0.0  0.62  1.0
  P  P6  1  0.0  0.0  0.92  1.0
  P  P7  1  0.0  0.0  0.35  1.0
  Pd  Pd8  1  0.78  0.0  0.41  1.0

data_Ge6P2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.65
_cell_length_c   13.11
_cell_angle_alpha   98.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge6P2Pd
_chemical_formula_sum   'Ge6 P2 Pd1'
_cell_volume   168.5
_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  0.04  0.04  1.0
  Ge  Ge1  1  0.0  0.39  0.39  1.0
  Ge  Ge2  1  0.22  0.62  0.62  1.0
  Ge  Ge3  1  0.22  0.8  0.8  1.0
  Ge  Ge4  1  0.22  0.92  0.92  1.0
  Ge  Ge5  1  0.22  0.96  0.96  1.0
  P  P6  1  0.0  0.35  0.35  1.0
  P  P7  1  0.0  0.92  0.92  1.0
  Pd  Pd8  1  0.22  0.41  0.41  1.0

Ge Ge Ge Ge Ge Ge P P Pd
Ge Ge Ge Ge Ge Ge P P Pd 0 7 o o o 0 8 - o o 1 4 - o - 1 6 o o - 2 6 + o o 2 3 o o o 2 5 o o o 3 4 o o o 3 6 + o o 5 8 o o o 