data_LiLa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   5.45
_cell_angle_alpha   114.26
_cell_angle_beta   114.26
_cell_angle_gamma   35.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Tl
_chemical_formula_sum   'Li1 La2 Tl1'
_cell_volume   115.98
_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  0.64  0.0  0.27  1.0
  La  La0  1  0.11  0.0  0.01  1.0
  La  La1  1  0.14  0.0  0.66  1.0
  Tl  Tl3  1  0.91  0.0  0.43  1.0

data_LiLa2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   5.45
_cell_length_c   6.41
_cell_angle_alpha   114.26
_cell_angle_beta   107.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Tl
_chemical_formula_sum   'Li1 La2 Tl1'
_cell_volume   115.98
_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  0.27  0.64  1.0
  La  La1  1  0.0  0.01  0.11  1.0
  La  La2  1  0.0  0.66  0.14  1.0
  Tl  Tl3  1  0.0  0.43  0.91  1.0

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