data_TiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   149.96
_cell_angle_beta   138.29
_cell_angle_gamma   52.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe3
_chemical_formula_sum   'Ti1 Se3'
_cell_volume   90.68
_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  Ti3  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.0  0.31  0.91  1.0
  Se  Se1  1  0.0  0.0  0.83  1.0
  Se  Se2  1  0.68  0.0  0.92  1.0

data_TiSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.62
_cell_length_c   6.49
_cell_angle_alpha   110.86
_cell_angle_beta   105.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe3
_chemical_formula_sum   'Ti1 Se3'
_cell_volume   90.68
_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  0.0  0.0  1.0
  Se  Se1  1  0.0  0.83  0.83  1.0
  Se  Se2  1  0.0  0.92  0.24  1.0
  Se  Se3  1  0.69  0.59  0.59  1.0

Ti Se Se Se
Ti Se Se Se 0 2 o o - 0 3 - o - 1 2 o o o 