data_ZrRu13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu13
_chemical_formula_sum   'Zr2 Ru26'
_cell_volume   440.2
_cell_formula_units_Z   2
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  Zr26  1  0.06  0.06  0.06  1.0
  Zr  Zr27  1  0.02  0.02  0.02  1.0
  Ru  Ru0  1  0.56  0.18  0.04  1.0
  Ru  Ru1  1  0.52  0.18  0.04  1.0
  Ru  Ru2  1  0.56  0.89  0.04  1.0
  Ru  Ru3  1  0.52  0.89  0.04  1.0
  Ru  Ru4  1  0.04  0.52  0.89  1.0
  Ru  Ru5  1  0.04  0.56  0.89  1.0
  Ru  Ru6  1  0.04  0.52  0.18  1.0
  Ru  Ru7  1  0.04  0.56  0.18  1.0
  Ru  Ru8  1  0.89  0.04  0.56  1.0
  Ru  Ru9  1  0.89  0.04  0.52  1.0
  Ru  Ru10  1  0.18  0.04  0.56  1.0
  Ru  Ru11  1  0.18  0.04  0.52  1.0
  Ru  Ru12  1  0.04  0.93  0.56  1.0
  Ru  Ru13  1  0.04  0.93  0.52  1.0
  Ru  Ru14  1  0.04  0.14  0.56  1.0
  Ru  Ru15  1  0.04  0.14  0.52  1.0
  Ru  Ru16  1  0.93  0.56  0.04  1.0
  Ru  Ru17  1  0.93  0.52  0.04  1.0
  Ru  Ru18  1  0.14  0.56  0.04  1.0
  Ru  Ru19  1  0.14  0.52  0.04  1.0
  Ru  Ru20  1  0.56  0.04  0.93  1.0
  Ru  Ru21  1  0.52  0.04  0.93  1.0
  Ru  Ru22  1  0.56  0.04  0.14  1.0
  Ru  Ru23  1  0.52  0.04  0.14  1.0
  Ru  Ru24  1  0.04  0.04  0.04  1.0
  Ru  Ru25  1  0.0  0.0  0.0  1.0

data_ZrRu13
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   20.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ZrRu13
_chemical_formula_sum   'Zr6 Ru78'
_cell_volume   1320.61
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  3  0.0  0.0  0.94  1.0
  Zr  Zr1  3  0.0  0.0  0.98  1.0
  Ru  Ru2  9  0.02  0.46  0.42  1.0
  Ru  Ru3  9  0.03  0.59  0.41  1.0
  Ru  Ru4  9  0.05  0.47  0.43  1.0
  Ru  Ru5  9  0.06  0.6  0.42  1.0
  Ru  Ru6  9  0.11  0.37  0.85  1.0
  Ru  Ru7  9  0.12  0.77  0.84  1.0
  Ru  Ru8  9  0.13  0.4  0.84  1.0
  Ru  Ru9  9  0.14  0.75  0.82  1.0
  Ru  Ru10  3  0.0  0.0  0.0  1.0
  Ru  Ru11  3  0.0  0.0  0.96  1.0

Zr Zr Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru