data_Ti3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3W
_chemical_formula_sum   'Ti6 W2'
_cell_volume   137.1
_cell_formula_units_Z   2
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  0.85  0.52  0.43  1.0
  Ti  Ti1  1  0.85  0.48  0.14  1.0
  Ti  Ti2  1  0.03  0.03  0.43  1.0
  Ti  Ti3  1  0.67  0.97  0.14  1.0
  Ti  Ti4  1  0.67  0.03  0.43  1.0
  Ti  Ti5  1  0.03  0.97  0.14  1.0
  W  W6  1  0.85  0.22  0.14  1.0
  W  W7  1  0.85  0.78  0.43  1.0

data_Ti3W
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.57
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   Ti3W
_chemical_formula_sum   'Ti6 W2'
_cell_volume   137.11
_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, y, -z'
  4  '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  4  0.14  0.32  0.03  1.0
  Ti  Ti1  2  0.14  0.5  0.52  1.0
  W  W2  2  0.14  0.5  0.78  1.0

Ti Ti Ti Ti Ti Ti W W