data_CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   131.64
_cell_angle_beta   131.64
_cell_angle_gamma   70.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu
_chemical_formula_sum   'Cu2 Ru2'
_cell_volume   52.11
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.87  0.86  1.0
  Ru  Ru2  1  0.87  0.0  0.86  1.0
  Ru  Ru3  1  0.0  0.0  0.72  1.0

data_CuRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   4.57
_cell_angle_alpha   114.18
_cell_angle_beta   114.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu
_chemical_formula_sum   'Cu2 Ru2'
_cell_volume   52.11
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.01  0.87  0.01  1.0
  Ru  Ru2  1  0.14  0.0  0.01  1.0
  Ru  Ru3  1  0.28  0.0  0.28  1.0

Cu Cu Ru Ru
Cu Cu Ru Ru 0 2 - o - 0 1 o - - 0 3 o o - 1 3 o + o 2 3 + o o 