data_LiAlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   2.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlRu
_chemical_formula_sum   'Li1 Al1 Ru1'
_cell_volume   40.33
_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
  Li  Li1  1  0.0  0.0  0.84  1.0
  Al  Al0  1  1.0  0.42  0.1  1.0
  Ru  Ru2  1  0.1  0.21  0.7  1.0

data_LiAlRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.2
_cell_length_c   4.2
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlRu
_chemical_formula_sum   'Li1 Al1 Ru1'
_cell_volume   40.33
_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
  Li  Li0  1  0.84  0.0  0.0  1.0
  Al  Al1  1  0.1  1.0  0.42  1.0
  Ru  Ru2  1  0.7  0.1  0.21  1.0

Li Al Ru
Li Al Ru 0 2 o o o 0 1 - o + 1 2 + o - 