data_TiTlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.62
_cell_length_c   3.14
_cell_angle_alpha   79.27
_cell_angle_beta   69.21
_cell_angle_gamma   31.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlB
_chemical_formula_sum   'Ti1 Tl1 B1'
_cell_volume   49.42
_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  0.81  0.56  0.95  1.0
  Tl  Tl2  1  0.81  0.56  0.89  1.0
  B  B0  1  0.81  0.56  0.42  1.0

data_TiTlB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.62
_cell_length_b   10.63
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   125.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTlB
_chemical_formula_sum   'Ti2 Tl2 B2'
_cell_volume   98.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.31  0.5  0.76  1.0
  Tl  Tl1  2  0.31  0.5  0.71  1.0
  B  B2  2  0.31  0.5  0.23  1.0

Ti Tl B
Ti Tl B 0 1 o o o 0 2 o o + 0 2 o o o 1 2 o o + 1 2 o o o 