data_TiTlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlB2
_chemical_formula_sum   'Ti1 Tl1 B2'
_cell_volume   58.58
_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  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.91  1.0
  B  B0  1  0.59  0.59  0.03  1.0
  B  B1  1  0.59  0.59  0.8  1.0

data_TiTlB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTlB2
_chemical_formula_sum   'Ti2 Tl2 B4'
_cell_volume   117.17
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.91  1.0
  B  B2  2  0.09  0.5  0.03  1.0
  B  B3  2  0.09  0.5  0.8  1.0

Ti Tl B B
Ti Tl B B 0 1 o o - 2 3 o o - 