data_Ti2TlIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.99
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlIn
_chemical_formula_sum   'Ti2 Tl1 In1'
_cell_volume   82.27
_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  0.66  0.99  0.12  1.0
  Ti  Ti2  1  0.0  0.0  0.4  1.0
  Tl  Tl3  1  0.66  0.99  0.02  1.0
  In  In0  1  0.0  0.0  0.77  1.0

data_Ti2TlIn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.32
_cell_length_b   3.99
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2TlIn
_chemical_formula_sum   'Ti2 Tl1 In1'
_cell_volume   82.27
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.4  1.0
  Ti  Ti1  1  0.66  0.5  0.12  1.0
  Tl  Tl2  1  0.66  0.5  0.02  1.0
  In  In3  1  0.0  0.5  0.77  1.0

Ti Ti Tl In
Ti Ti Tl In 0 2 o o o 0 1 + + o 1 3 o o o 2 3 + + - 