data_Sr2LiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   149.83
_cell_angle_beta   135.97
_cell_angle_gamma   54.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LiIr
_chemical_formula_sum   'Sr2 Li1 Ir1'
_cell_volume   117.95
_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  0.82  0.0  0.14  1.0
  Sr  Sr3  1  0.0  0.0  0.91  1.0
  Li  Li1  1  0.0  0.0  0.24  1.0
  Ir  Ir0  1  0.0  0.62  0.13  1.0

data_Sr2LiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.23
_cell_length_c   6.98
_cell_angle_alpha   112.02
_cell_angle_beta   105.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LiIr
_chemical_formula_sum   'Sr2 Li1 Ir1'
_cell_volume   117.95
_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  0.09  0.09  0.09  1.0
  Sr  Sr1  1  0.68  0.86  0.68  1.0
  Li  Li2  1  0.76  0.76  0.76  1.0
  Ir  Ir3  1  0.87  0.48  0.48  1.0

Sr Sr Li Ir
Sr Sr Li Ir 0 2 + o o 0 1 + o - 0 3 + - o 1 2 o o + 2 3 o - o 