data_Ti4Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   97.51
_cell_angle_beta   97.51
_cell_angle_gamma   137.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Tl
_chemical_formula_sum   'Ti4 Tl1'
_cell_volume   90.76
_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  0.7  0.27  0.0  1.0
  Ti  Ti1  1  0.27  0.22  0.0  1.0
  Ti  Ti2  1  0.76  0.19  0.9  1.0
  Ti  Ti3  1  0.19  0.24  0.9  1.0
  Tl  Tl4  1  0.0  0.0  0.0  1.0

data_Ti4Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   82.49
_cell_angle_beta   68.81
_cell_angle_gamma   68.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Tl
_chemical_formula_sum   'Ti4 Tl1'
_cell_volume   90.76
_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  0.19  0.57  0.1  1.0
  Ti  Ti1  1  0.22  0.06  -0.0  1.0
  Ti  Ti2  1  0.24  0.94  0.1  1.0
  Ti  Ti3  1  0.27  0.43  -0.0  1.0
  Tl  Tl4  1  0.0  0.0  0.0  1.0

Ti Ti Ti Ti Tl
Ti Ti Ti Ti Tl 0 2 o o - 1 3 o o - 1 4 o o o 