data_TiTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   37.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Se
_chemical_formula_sum   'Ti1 Tl2 Se1'
_cell_volume   97.93
_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  0.0  0.0  0.51  1.0
  Tl  Tl2  1  0.24  0.0  0.32  1.0
  Tl  Tl3  1  0.0  0.0  0.54  1.0
  Se  Se0  1  0.24  0.0  0.26  1.0

data_TiTl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.48
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   108.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Se
_chemical_formula_sum   'Ti1 Tl2 Se1'
_cell_volume   97.93
_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  0.49  0.0  0.49  1.0
  Tl  Tl1  1  0.46  0.0  0.46  1.0
  Tl  Tl2  1  0.68  0.24  0.68  1.0
  Se  Se3  1  0.74  0.24  0.74  1.0

Ti Tl Tl Se
Ti Tl Tl Se 0 2 o o o 1 3 o o o 