data_SrLi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   5.12
_cell_angle_alpha   106.01
_cell_angle_beta   106.01
_cell_angle_gamma   46.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLi2Ir
_chemical_formula_sum   'Sr1 Li2 Ir1'
_cell_volume   82.08
_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  Sr3  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.88  0.0  0.06  1.0
  Li  Li2  1  0.42  0.0  0.82  1.0
  Ir  Ir0  1  0.65  0.0  0.44  1.0

data_SrLi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.81
_cell_length_c   5.12
_cell_angle_alpha   106.01
_cell_angle_beta   90.0
_cell_angle_gamma   113.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLi2Ir
_chemical_formula_sum   'Sr1 Li2 Ir1'
_cell_volume   82.08
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.0  0.12  0.94  1.0
  Li  Li2  1  0.0  0.58  0.18  1.0
  Ir  Ir3  1  0.0  0.35  0.56  1.0

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