data_AlCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   2.66
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Ru
_chemical_formula_sum   'Al1 Cu2 Ru1'
_cell_volume   53.64
_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  0.03  1.0
  Cu  Cu1  1  0.5  0.0  0.01  1.0
  Cu  Cu2  1  0.0  0.0  0.17  1.0
  Ru  Ru3  1  0.5  0.0  0.03  1.0

data_AlCu2Ru
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.66
_cell_length_b   8.16
_cell_length_c   2.66
_cell_angle_alpha   90.0
_cell_angle_beta   111.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   AlCu2Ru
_chemical_formula_sum   'Al1 Cu2 Ru1'
_cell_volume   53.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.97  0.0  1.0
  Cu  Cu1  1  0.0  0.83  0.0  1.0
  Cu  Cu2  1  0.5  0.99  0.0  1.0
  Ru  Ru3  1  0.5  0.97  0.0  1.0

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