data_LiTa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.92
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Tl
_chemical_formula_sum   'Li1 Ta2 Tl1'
_cell_volume   76.24
_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  0.72  1.0
  Ta  Ta1  1  0.53  0.96  0.06  1.0
  Ta  Ta2  1  0.0  0.0  0.41  1.0
  Tl  Tl3  1  0.53  0.96  0.36  1.0

data_LiTa2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.92
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Tl
_chemical_formula_sum   'Li1 Ta2 Tl1'
_cell_volume   76.24
_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  0.72  1.0
  Ta  Ta1  1  0.0  0.0  0.41  1.0
  Ta  Ta2  1  0.53  0.96  0.06  1.0
  Tl  Tl3  1  0.53  0.96  0.36  1.0

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