data_SrLiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   5.53
_cell_angle_alpha   101.56
_cell_angle_beta   101.56
_cell_angle_gamma   36.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLiIr2
_chemical_formula_sum   'Sr1 Li1 Ir2'
_cell_volume   76.58
_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  0.51  0.0  0.0  1.0
  Li  Li2  1  0.85  0.0  0.37  1.0
  Ir  Ir0  1  0.03  0.0  0.58  1.0
  Ir  Ir1  1  0.69  0.0  0.16  1.0

data_SrLiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.86
_cell_length_c   5.53
_cell_angle_alpha   101.56
_cell_angle_beta   90.0
_cell_angle_gamma   108.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLiIr2
_chemical_formula_sum   'Sr1 Li1 Ir2'
_cell_volume   76.58
_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  0.49  1.0  1.0
  Li  Li1  1  0.0  0.15  0.63  1.0
  Ir  Ir2  1  0.0  0.31  0.84  1.0
  Ir  Ir3  1  0.0  0.97  0.42  1.0

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