data_Ti2WCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   127.25
_cell_angle_beta   127.25
_cell_angle_gamma   77.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2WCl
_chemical_formula_sum   'Ti2 W1 Cl1'
_cell_volume   66.39
_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  0.12  0.0  0.85  1.0
  Ti  Ti2  1  0.0  0.12  0.85  1.0
  W  W3  1  0.0  0.0  0.71  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2WCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   128.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2WCl
_chemical_formula_sum   'Ti4 W2 Cl2'
_cell_volume   132.79
_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  0.2  0.06  0.26  1.0
  W  W1  2  0.29  0.0  0.29  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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