data_LiTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   4.07
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   91.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlIr2
_chemical_formula_sum   'Li1 Tl1 Ir2'
_cell_volume   66.34
_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  Li2  1  0.94  0.0  0.79  1.0
  Tl  Tl3  1  0.4  0.03  0.16  1.0
  Ir  Ir0  1  0.8  0.0  0.28  1.0
  Ir  Ir1  1  0.37  0.03  0.32  1.0

data_LiTlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.07
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   91.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlIr2
_chemical_formula_sum   'Li1 Tl1 Ir2'
_cell_volume   66.34
_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  0.94  0.0  0.79  1.0
  Tl  Tl1  1  0.4  0.03  0.16  1.0
  Ir  Ir2  1  0.37  0.03  0.32  1.0
  Ir  Ir3  1  0.8  0.0  0.28  1.0

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