data_LaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   6.24
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTl
_chemical_formula_sum   'La2 Tl2'
_cell_volume   131.01
_cell_formula_units_Z   2
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
  La  La0  1  0.0  0.0  0.55  1.0
  La  La1  1  0.42  0.12  0.78  1.0
  Tl  Tl2  1  0.42  0.0  0.37  1.0
  Tl  Tl3  1  0.0  0.12  0.97  1.0

data_LaTl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.33
_cell_length_b   4.85
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaTl
_chemical_formula_sum   'La2 Tl2'
_cell_volume   131.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
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
  La  La0  2  0.38  0.79  0.94  1.0
  Tl  Tl1  2  0.2  0.21  0.94  1.0

La La Tl Tl
La La Tl Tl 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o o o 1 2 o o o 