data_ZrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.27
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRu
_chemical_formula_sum   'Zr2 Ru2'
_cell_volume   73.93
_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  0.96  1.0
  Zr  Zr3  1  0.6  0.14  0.45  1.0
  Ru  Ru0  1  0.0  0.0  0.69  1.0
  Ru  Ru1  1  0.6  0.14  0.72  1.0

data_ZrRu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.2
_cell_length_b   4.27
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrRu
_chemical_formula_sum   'Zr2 Ru2'
_cell_volume   73.93
_cell_formula_units_Z   2
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
  Zr  Zr0  2  0.3  0.07  0.25  1.0
  Ru  Ru1  2  0.3  0.07  0.52  1.0

Zr Zr Ru Ru
Zr Zr Ru Ru 0 2 o o o 1 3 o o o 2 3 - o o 