data_LaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   4.96
_cell_length_c   6.8
_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   129.58
_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  0.4  1.0
  La  La1  1  0.92  0.48  0.4  1.0
  Tl  Tl2  1  0.0  0.0  0.93  1.0
  Tl  Tl3  1  0.92  0.48  0.87  1.0

data_LaTl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.85
_cell_length_b   4.96
_cell_length_c   6.8
_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   129.58
_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  0.46  0.24  0.0  1.0
  Tl  Tl1  2  0.46  0.24  0.47  1.0

La La Tl Tl