data_LiTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.26
_cell_length_b   10.26
_cell_length_c   10.26
_cell_angle_alpha   17.62
_cell_angle_beta   17.62
_cell_angle_gamma   17.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Ir
_chemical_formula_sum   'Li1 Tl2 Ir1'
_cell_volume   86.5
_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  0.17  1.0
  Tl  Tl2  1  0.0  0.0  0.26  1.0
  Tl  Tl3  1  0.0  0.0  0.1  1.0
  Ir  Ir0  1  0.0  0.0  0.93  1.0

data_LiTl2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.14
_cell_length_c   10.26
_cell_angle_alpha   90.0
_cell_angle_beta   100.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTl2Ir
_chemical_formula_sum   'Li2 Tl4 Ir2'
_cell_volume   173.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.83  1.0
  Tl  Tl1  2  -0.0  0.0  0.74  1.0
  Tl  Tl2  2  -0.0  0.0  0.9  1.0
  Ir  Ir3  2  -0.0  0.0  0.07  1.0

Li Tl Tl Ir