data_SrCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.73
_cell_angle_alpha   110.43
_cell_angle_beta   110.43
_cell_angle_gamma   60.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2Ru
_chemical_formula_sum   'Sr1 Cu2 Ru1'
_cell_volume   81.86
_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
  Sr  Sr3  1  0.94  0.0  0.37  1.0
  Cu  Cu0  1  0.91  0.0  0.3  1.0
  Cu  Cu1  1  0.07  0.0  0.75  1.0
  Ru  Ru2  1  0.49  0.0  0.67  1.0

data_SrCu2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.73
_cell_angle_alpha   69.57
_cell_angle_beta   69.57
_cell_angle_gamma   60.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2Ru
_chemical_formula_sum   'Sr1 Cu2 Ru1'
_cell_volume   81.86
_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
  Sr  Sr0  1  0.06  0.0  0.37  1.0
  Cu  Cu1  1  0.09  0.0  0.3  1.0
  Cu  Cu2  1  0.93  0.0  0.75  1.0
  Ru  Ru3  1  0.51  0.0  0.67  1.0

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