data_Zn3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ru
_chemical_formula_sum   'Zn18 Ru6'
_cell_volume   334.09
_cell_formula_units_Z   6
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  Zn6  1  0.01  0.31  0.94  1.0
  Zn  Zn7  1  0.69  0.36  0.31  1.0
  Zn  Zn8  1  0.0  0.56  0.12  1.0
  Zn  Zn9  1  0.0  0.56  0.75  1.0
  Zn  Zn10  1  0.65  0.9  0.12  1.0
  Zn  Zn11  1  0.65  0.9  0.75  1.0
  Zn  Zn12  1  0.35  0.78  0.13  1.0
  Zn  Zn13  1  0.35  0.78  0.5  1.0
  Zn  Zn14  1  0.7  0.04  0.94  1.0
  Zn  Zn15  1  0.0  0.63  0.31  1.0
  Zn  Zn16  1  0.39  0.31  0.94  1.0
  Zn  Zn17  1  0.31  0.36  0.31  1.0
  Zn  Zn18  1  0.35  0.9  0.12  1.0
  Zn  Zn19  1  0.35  0.9  0.75  1.0
  Zn  Zn20  1  0.05  0.78  0.13  1.0
  Zn  Zn21  1  0.05  0.78  0.5  1.0
  Zn  Zn22  1  0.7  0.12  0.13  1.0
  Zn  Zn23  1  0.7  0.12  0.5  1.0
  Ru  Ru0  1  0.0  0.0  0.94  1.0
  Ru  Ru1  1  0.0  0.0  0.31  1.0
  Ru  Ru2  1  0.0  0.12  0.03  1.0
  Ru  Ru3  1  0.0  0.12  0.6  1.0
  Ru  Ru4  1  0.7  0.56  0.23  1.0
  Ru  Ru5  1  0.7  0.56  0.65  1.0

data_Zn3Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ru
_chemical_formula_sum   'Zn18 Ru6'
_cell_volume   334.09
_cell_formula_units_Z   6
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  Zn0  1  0.0  0.56  0.12  1.0
  Zn  Zn1  1  0.0  0.56  0.75  1.0
  Zn  Zn2  1  0.0  0.63  0.31  1.0
  Zn  Zn3  1  0.01  0.31  0.94  1.0
  Zn  Zn4  1  0.05  0.78  0.13  1.0
  Zn  Zn5  1  0.05  0.78  0.5  1.0
  Zn  Zn6  1  0.31  0.36  0.31  1.0
  Zn  Zn7  1  0.35  0.78  0.13  1.0
  Zn  Zn8  1  0.35  0.78  0.5  1.0
  Zn  Zn9  1  0.35  0.9  0.12  1.0
  Zn  Zn10  1  0.35  0.9  0.75  1.0
  Zn  Zn11  1  0.39  0.31  0.94  1.0
  Zn  Zn12  1  0.65  0.9  0.12  1.0
  Zn  Zn13  1  0.65  0.9  0.75  1.0
  Zn  Zn14  1  0.69  0.36  0.31  1.0
  Zn  Zn15  1  0.7  0.04  0.94  1.0
  Zn  Zn16  1  0.7  0.12  0.13  1.0
  Zn  Zn17  1  0.7  0.12  0.5  1.0
  Ru  Ru18  1  0.0  0.0  0.31  1.0
  Ru  Ru19  1  0.0  0.0  0.94  1.0
  Ru  Ru20  1  0.0  0.12  0.03  1.0
  Ru  Ru21  1  0.0  0.12  0.6  1.0
  Ru  Ru22  1  0.7  0.56  0.23  1.0
  Ru  Ru23  1  0.7  0.56  0.65  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ru Ru Ru Ru Ru Ru
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ru Ru Ru Ru Ru Ru 0 8 - o o 0 18 o o o 0 20 o o + 0 10 o o o 1 22 o o o 1 9 + o o 1 11 o o o 2 14 o o o 3 23 - o o 3 13 o o o 4 16 o + o 5 13 o o o 5 21 + + o 5 23 o o o 6 12 o o o 7 15 o o o 7 17 o + o 8 18 + o o 8 20 + o + 9 22 - o o 9 19 o + o 10 18 o o o 10 20 o o + 11 19 o o o 11 22 o o o 15 21 o + o 15 23 - o o 17 21 + o o 18 20 o o + 21 23 - - o 