data_Cr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   4.0
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Ru
_chemical_formula_sum   'Cr8 Ru4'
_cell_volume   151.15
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.1  0.0  0.98  1.0
  Cr  Cr1  1  0.82  0.0  0.3  1.0
  Cr  Cr2  1  0.75  0.0  0.62  1.0
  Cr  Cr3  1  0.47  0.0  0.66  1.0
  Cr  Cr4  1  0.67  0.0  0.69  1.0
  Cr  Cr5  1  0.39  0.0  0.73  1.0
  Cr  Cr6  1  0.31  0.0  0.05  1.0
  Cr  Cr7  1  0.04  0.0  0.37  1.0
  Ru  Ru8  1  0.8  0.0  0.81  1.0
  Ru  Ru9  1  0.77  0.0  0.14  1.0
  Ru  Ru10  1  0.37  0.0  0.21  1.0
  Ru  Ru11  1  0.34  0.0  0.54  1.0

data_Cr2Ru
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.14
_cell_length_b   4.0
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   Cr2Ru
_chemical_formula_sum   'Cr8 Ru4'
_cell_volume   151.15
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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
  Cr  Cr0  2  0.03  0.0  0.81  1.0
  Cr  Cr1  2  0.25  0.0  0.88  1.0
  Cr  Cr2  2  0.32  0.0  0.55  1.0
  Cr  Cr3  2  0.4  0.0  0.48  1.0
  Ru  Ru4  2  0.27  0.0  0.36  1.0
  Ru  Ru5  2  0.3  0.0  0.04  1.0

Cr Cr Cr Cr Cr Cr Cr Cr Ru Ru Ru Ru
Cr Cr Cr Cr Cr Cr Cr Cr Ru Ru Ru Ru 0 6 o o + 1 9 o o o 1 7 + o o 2 4 o o o 3 5 o o o 3 11 o o o 4 8 o o o 6 10 o o o 