data_TiTl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   3.59
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   110.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2B
_chemical_formula_sum   'Ti1 Tl2 B1'
_cell_volume   79.39
_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
  Ti  Ti1  1  0.32  0.8  0.48  1.0
  Tl  Tl2  1  0.24  0.0  0.24  1.0
  Tl  Tl3  1  0.23  0.8  0.62  1.0
  B  B0  1  0.43  0.0  0.69  1.0

data_TiTl2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.13
_cell_length_c   5.72
_cell_angle_alpha   110.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2B
_chemical_formula_sum   'Ti1 Tl2 B1'
_cell_volume   79.39
_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
  Ti  Ti0  1  0.2  0.68  0.52  1.0
  Tl  Tl1  1  0.0  0.76  0.76  1.0
  Tl  Tl2  1  0.2  0.77  0.38  1.0
  B  B3  1  0.0  0.57  0.31  1.0

Ti Tl Tl B