data_CrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   146.26
_cell_angle_beta   129.08
_cell_angle_gamma   62.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRu
_chemical_formula_sum   'Cr2 Ru2'
_cell_volume   51.59
_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
  Cr  Cr0  1  0.0  0.19  0.23  1.0
  Cr  Cr1  1  0.44  0.94  1.0  1.0
  Ru  Ru2  1  0.44  0.06  0.93  1.0
  Ru  Ru3  1  0.0  0.06  0.3  1.0

data_CrRu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.87
_cell_length_b   4.25
_cell_length_c   4.94
_cell_angle_alpha   115.46
_cell_angle_beta   106.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrRu
_chemical_formula_sum   'Cr2 Ru2'
_cell_volume   51.59
_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
  Cr  Cr0  2  0.33  0.49  0.21  1.0
  Ru  Ru1  2  0.41  0.69  0.41  1.0

Cr Cr Ru Ru
Cr Cr Ru Ru 0 3 o o o 1 2 o + o 