data_Sr2LiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   38.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LiRu
_chemical_formula_sum   'Sr2 Li1 Ru1'
_cell_volume   115.26
_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  Sr2  1  0.0  0.0  0.17  1.0
  Sr  Sr3  1  0.31  0.0  0.75  1.0
  Li  Li0  1  0.0  0.0  0.9  1.0
  Ru  Ru1  1  0.31  0.0  0.13  1.0

data_Sr2LiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.62
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   109.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LiRu
_chemical_formula_sum   'Sr2 Li1 Ru1'
_cell_volume   115.26
_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  0.25  0.31  0.25  1.0
  Sr  Sr1  1  0.83  0.0  0.83  1.0
  Li  Li2  1  0.1  0.0  0.1  1.0
  Ru  Ru3  1  0.87  0.31  0.87  1.0

Sr Sr Li Ru
Sr Sr Li Ru 0 3 o o o 0 2 o o - 1 2 o o o 