data_Zr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ru
_chemical_formula_sum   'Zr4 Ru2'
_cell_volume   116.25
_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  Zr2  1  0.0  0.0  0.71  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Zr  Zr4  1  0.0  0.87  0.36  1.0
  Zr  Zr5  1  0.49  0.44  0.07  1.0
  Ru  Ru0  1  0.0  0.87  0.07  1.0
  Ru  Ru1  1  0.49  0.44  0.36  1.0

data_Zr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ru
_chemical_formula_sum   'Zr4 Ru2'
_cell_volume   116.25
_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  Zr0  1  -0.0  0.87  0.36  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.71  1.0
  Zr  Zr3  1  0.49  0.44  0.07  1.0
  Ru  Ru4  1  -0.0  0.87  0.07  1.0
  Ru  Ru5  1  0.49  0.44  0.36  1.0

Zr Zr Zr Zr Ru Ru
Zr Zr Zr Zr Ru Ru 0 1 o o + 1 4 o - o 2 4 o o o 3 5 o o o 