data_ZrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu2
_chemical_formula_sum   'Zr3 Ru6'
_cell_volume   156.29
_cell_formula_units_Z   3
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  Zr6  1  0.0  0.0  0.0  1.0
  Zr  Zr7  1  0.0  0.79  0.1  1.0
  Zr  Zr8  1  0.28  0.89  0.1  1.0
  Ru  Ru0  1  0.21  0.36  0.1  1.0
  Ru  Ru1  1  0.14  0.23  0.0  1.0
  Ru  Ru2  1  0.57  0.0  0.1  1.0
  Ru  Ru3  1  0.49  0.31  0.1  1.0
  Ru  Ru4  1  0.72  0.0  0.0  1.0
  Ru  Ru5  1  0.42  0.45  0.0  1.0

data_ZrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu2
_chemical_formula_sum   'Zr3 Ru6'
_cell_volume   156.29
_cell_formula_units_Z   3
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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.1  0.0  0.79  1.0
  Zr  Zr2  1  0.1  0.28  0.89  1.0
  Ru  Ru3  1  -0.0  0.42  0.45  1.0
  Ru  Ru4  1  -0.0  0.14  0.23  1.0
  Ru  Ru5  1  0.0  0.72  0.0  1.0
  Ru  Ru6  1  0.1  0.21  0.36  1.0
  Ru  Ru7  1  0.1  0.49  0.31  1.0
  Ru  Ru8  1  0.1  0.57  0.0  1.0

Zr Zr Zr Ru Ru Ru Ru Ru Ru
Zr Zr Zr Ru Ru Ru Ru Ru Ru 0 1 o - o 0 4 o o o 1 2 o o o 2 5 o + o 3 4 o o o 3 8 o o o 5 7 o o o 6 8 o o o 