data_LaTiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   135.6
_cell_angle_beta   135.6
_cell_angle_gamma   64.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiTl2
_chemical_formula_sum   'La1 Ti1 Tl2'
_cell_volume   106.26
_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
  La  La0  1  0.0  0.28  0.55  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.28  0.0  0.55  1.0
  Tl  Tl3  1  0.0  0.0  0.1  1.0

data_LaTiTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.04
_cell_angle_alpha   112.2
_cell_angle_beta   112.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiTl2
_chemical_formula_sum   'La1 Ti1 Tl2'
_cell_volume   106.26
_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
  La  La0  1  0.27  0.55  0.27  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.1  0.1  0.1  1.0
  Tl  Tl3  1  0.55  0.27  0.27  1.0

La Ti Tl Tl