data_TiWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.7
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   98.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiWSe2
_chemical_formula_sum   'Ti1 W1 Se2'
_cell_volume   72.09
_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  Ti2  1  0.05  0.0  0.17  1.0
  W  W3  1  0.58  0.35  0.29  1.0
  Se  Se0  1  0.75  0.0  0.26  1.0
  Se  Se1  1  0.93  0.35  0.2  1.0

data_TiWSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.66
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiWSe2
_chemical_formula_sum   'Ti1 W1 Se2'
_cell_volume   72.09
_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  0.95  0.83  0.0  1.0
  W  W1  1  0.42  0.71  0.65  1.0
  Se  Se2  1  0.07  0.8  0.65  1.0
  Se  Se3  1  0.25  0.74  0.0  1.0

Ti W Se Se