data_Ti2TlW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   4.28
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   102.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlW
_chemical_formula_sum   'Ti2 Tl1 W1'
_cell_volume   72.81
_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  0.88  0.14  0.26  1.0
  Ti  Ti1  1  0.8  0.14  0.53  1.0
  Tl  Tl2  1  0.37  0.0  0.9  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Ti2TlW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.28
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   102.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlW
_chemical_formula_sum   'Ti2 Tl1 W1'
_cell_volume   72.81
_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  0.8  0.14  0.53  1.0
  Ti  Ti1  1  0.88  0.14  0.26  1.0
  Tl  Tl2  1  0.37  0.0  0.9  1.0
  W  W3  1  0.0  0.0  0.0  1.0

Ti Ti Tl W
Ti Ti Tl W 0 1 o o o 0 3 + o o 2 3 o o + 