data_TiW2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   4.75
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiW2Cl
_chemical_formula_sum   'Ti1 W2 Cl1'
_cell_volume   66.33
_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  0.4  0.0  0.48  1.0
  W  W2  1  0.35  0.38  0.68  1.0
  W  W3  1  0.44  0.38  0.27  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TiW2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.75
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiW2Cl
_chemical_formula_sum   'Ti1 W2 Cl1'
_cell_volume   66.33
_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  0.4  0.0  0.48  1.0
  W  W1  1  0.35  0.38  0.68  1.0
  W  W2  1  0.44  0.38  0.27  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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