data_CuBRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   4.01
_cell_angle_alpha   121.51
_cell_angle_beta   121.51
_cell_angle_gamma   87.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBRu2
_chemical_formula_sum   'Cu1 B1 Ru2'
_cell_volume   44.49
_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
  Cu  Cu1  1  0.0  0.0  0.9  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.96  0.45  1.0
  Ru  Ru3  1  0.96  0.0  0.45  1.0

data_CuBRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   133.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuBRu2
_chemical_formula_sum   'Cu2 B2 Ru4'
_cell_volume   88.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cu  Cu0  2  0.0  0.0  0.9  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  4  0.02  0.02  0.49  1.0

Cu B Ru Ru