data_LiTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   136.3
_cell_angle_beta   136.3
_cell_angle_gamma   63.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Ir
_chemical_formula_sum   'Li1 Tl2 Ir1'
_cell_volume   76.63
_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  0.0  1.0
  Tl  Tl2  1  0.03  0.0  0.32  1.0
  Tl  Tl3  1  0.0  0.0  0.64  1.0
  Ir  Ir0  1  0.0  0.03  0.32  1.0

data_LiTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.46
_cell_angle_alpha   111.85
_cell_angle_beta   111.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTl2Ir
_chemical_formula_sum   'Li1 Tl2 Ir1'
_cell_volume   76.63
_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  Li0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.32  0.29  0.29  1.0
  Tl  Tl2  1  0.64  0.64  0.64  1.0
  Ir  Ir3  1  0.29  0.32  0.29  1.0

Li Tl Tl Ir
Li Tl Tl Ir 0 3 o o o 0 1 o o o 0 2 o o - 1 3 o o o 1 2 o o o 2 3 o o o 