data_ZrGePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   3.99
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGePd
_chemical_formula_sum   'Zr4 Ge4 Pd4'
_cell_volume   209.27
_cell_formula_units_Z   4
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  0.19  1.0  0.34  1.0
  Zr  Zr1  1  0.55  1.0  0.34  1.0
  Zr  Zr2  1  0.54  0.99  0.45  1.0
  Zr  Zr3  1  0.18  0.99  0.45  1.0
  Ge  Ge4  1  0.71  1.0  0.96  1.0
  Ge  Ge5  1  0.08  1.0  0.93  1.0
  Ge  Ge6  1  0.02  0.99  0.83  1.0
  Ge  Ge7  1  0.65  0.99  0.86  1.0
  Pd  Pd8  1  0.97  1.0  0.5  1.0
  Pd  Pd9  1  0.33  1.0  0.4  1.0
  Pd  Pd10  1  0.76  0.99  0.29  1.0
  Pd  Pd11  1  0.4  0.99  0.39  1.0

data_ZrGePd
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   6.73
_cell_length_b   3.99
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   ZrGePd
_chemical_formula_sum   'Zr4 Ge4 Pd4'
_cell_volume   209.27
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  2  0.18  0.0  0.05  1.0
  Zr  Zr1  2  0.19  0.0  0.95  1.0
  Ge  Ge2  2  0.29  0.0  0.46  1.0
  Ge  Ge3  2  0.35  0.0  0.57  1.0
  Pd  Pd4  2  0.03  0.0  1.0  1.0
  Pd  Pd5  2  0.4  0.0  0.9  1.0

Zr Zr Zr Zr Ge Ge Ge Ge Pd Pd Pd Pd
Zr Zr Zr Zr Ge Ge Ge Ge Pd Pd Pd Pd 0 3 o o o 1 2 o o o 1 10 o o o 3 8 - o o 4 7 o o o 5 6 o o o 9 11 o o o 