data_CrBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   146.92
_cell_angle_beta   129.84
_cell_angle_gamma   61.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBRu2
_chemical_formula_sum   'Cr1 B1 Ru2'
_cell_volume   45.63
_cell_formula_units_Z   1
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  Cr1  1  0.0  0.03  0.71  1.0
  B  B0  1  0.0  0.0  0.13  1.0
  Ru  Ru2  1  0.0  0.0  0.03  1.0
  Ru  Ru3  1  0.36  0.0  0.37  1.0

data_CrBRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.06
_cell_length_c   4.79
_cell_angle_alpha   115.08
_cell_angle_beta   106.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBRu2
_chemical_formula_sum   'Cr1 B1 Ru2'
_cell_volume   45.63
_cell_formula_units_Z   1
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  0.29  0.33  0.33  1.0
  B  B1  1  0.87  0.87  0.87  1.0
  Ru  Ru2  1  0.97  0.97  0.97  1.0
  Ru  Ru3  1  0.99  0.63  0.99  1.0

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