data_Zn3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   8.72
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ru
_chemical_formula_sum   'Zn12 Ru4'
_cell_volume   227.97
_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
  Zn  Zn4  1  0.42  0.18  0.74  1.0
  Zn  Zn5  1  0.15  0.04  0.05  1.0
  Zn  Zn6  1  0.15  0.32  0.05  1.0
  Zn  Zn7  1  0.26  0.4  0.77  1.0
  Zn  Zn8  1  0.26  0.68  0.77  1.0
  Zn  Zn9  1  0.8  0.54  0.02  1.0
  Zn  Zn10  1  0.01  0.18  0.41  1.0
  Zn  Zn11  1  0.55  0.04  0.66  1.0
  Zn  Zn12  1  0.55  0.32  0.66  1.0
  Zn  Zn13  1  0.67  0.4  0.38  1.0
  Zn  Zn14  1  0.67  0.68  0.38  1.0
  Zn  Zn15  1  0.39  0.54  0.69  1.0
  Ru  Ru0  1  0.49  0.54  0.4  1.0
  Ru  Ru1  1  0.91  0.18  0.69  1.0
  Ru  Ru2  1  0.9  0.54  0.75  1.0
  Ru  Ru3  1  0.32  0.18  0.03  1.0

data_Zn3Ru
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.81
_cell_length_b   5.43
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zn3Ru
_chemical_formula_sum   'Zn12 Ru4'
_cell_volume   227.97
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Zn  Zn0  2  0.11  0.69  0.32  1.0
  Zn  Zn1  2  0.24  0.34  0.18  1.0
  Zn  Zn2  2  0.24  0.34  0.46  1.0
  Zn  Zn3  2  0.35  0.05  0.54  1.0
  Zn  Zn4  2  0.35  0.05  0.82  1.0
  Zn  Zn5  2  0.49  0.98  0.68  1.0
  Ru  Ru6  2  0.01  0.97  0.32  1.0
  Ru  Ru7  2  0.41  0.31  0.32  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ru Ru Ru Ru
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ru Ru Ru Ru 0 15 o o + 0 7 o o o 0 8 o o o 1 15 o o o 2 15 o o o 2 3 o o - 3 8 o o o 3 11 o o o 4 11 o o o 5 14 o o - 6 13 - o o 8 9 o o o 9 12 o o o 10 12 o o o 11 12 o o o 