data_Ti2TlW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   144.39
_cell_angle_beta   144.39
_cell_angle_gamma   51.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlW2
_chemical_formula_sum   'Ti2 Tl1 W2'
_cell_volume   99.0
_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  0.03  1.0  1.0
  Ti  Ti1  1  0.03  0.0  1.0  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.23  1.0
  W  W4  1  0.0  0.0  0.76  1.0

data_Ti2TlW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   115.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2TlW2
_chemical_formula_sum   'Ti4 Tl2 W4'
_cell_volume   198.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.02  0.02  0.04  1.0
  Tl  Tl1  2  0.0  0.0  0.0  1.0
  W  W2  2  0.0  0.0  0.24  1.0
  W  W3  2  0.0  0.0  0.77  1.0

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