data_TiTlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.87
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   96.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlSb2
_chemical_formula_sum   'Ti1 Tl1 Sb2'
_cell_volume   101.17
_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  0.51  0.0  0.16  1.0
  Sb  Sb0  1  0.71  0.93  0.68  1.0
  Sb  Sb1  1  0.45  0.93  0.64  1.0

data_TiTlSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.87
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   96.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlSb2
_chemical_formula_sum   'Ti1 Tl1 Sb2'
_cell_volume   101.17
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.51  0.0  0.16  1.0
  Sb  Sb2  1  0.45  0.93  0.64  1.0
  Sb  Sb3  1  0.71  0.93  0.68  1.0

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