data_AlCuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.68
_cell_angle_alpha   101.83
_cell_angle_beta   101.83
_cell_angle_gamma   35.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuRu2
_chemical_formula_sum   'Al1 Cu1 Ru2'
_cell_volume   54.81
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.82  0.0  0.29  1.0
  Ru  Ru2  1  0.19  0.0  0.14  1.0
  Ru  Ru3  1  0.46  0.0  0.43  1.0

data_AlCuRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.54
_cell_length_c   4.68
_cell_angle_alpha   101.83
_cell_angle_beta   90.0
_cell_angle_gamma   107.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuRu2
_chemical_formula_sum   'Al1 Cu1 Ru2'
_cell_volume   54.81
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.18  0.71  1.0
  Ru  Ru2  1  0.0  0.54  0.57  1.0
  Ru  Ru3  1  0.0  0.81  0.86  1.0

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