data_TiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe2
_chemical_formula_sum   'Ti4 Se8'
_cell_volume   253.99
_cell_formula_units_Z   4
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  Ti8  1  0.17  0.0  0.17  1.0
  Ti  Ti9  1  0.0  0.17  0.17  1.0
  Ti  Ti10  1  0.0  0.0  0.0  1.0
  Ti  Ti11  1  0.17  0.17  0.0  1.0
  Se  Se0  1  0.89  0.06  0.44  1.0
  Se  Se1  1  0.44  0.28  0.89  1.0
  Se  Se2  1  0.06  0.44  0.89  1.0
  Se  Se3  1  0.28  0.89  0.44  1.0
  Se  Se4  1  0.44  0.89  0.06  1.0
  Se  Se5  1  0.89  0.44  0.28  1.0
  Se  Se6  1  0.28  0.28  0.28  1.0
  Se  Se7  1  0.06  0.06  0.06  1.0

data_TiSe2
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TiSe2
_chemical_formula_sum   'Ti12 Se24'
_cell_volume   761.96
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.06  0.11  0.11  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Se  Se2  9  0.02  0.59  0.87  1.0
  Se  Se3  9  0.09  0.35  0.8  1.0
  Se  Se4  3  0.0  0.0  0.06  1.0
  Se  Se5  3  0.0  0.0  0.28  1.0

Ti Ti Ti Ti Se Se Se Se Se Se Se Se
Ti Ti Ti Ti Se Se Se Se Se Se Se Se 0 11 o o o 0 4 - o o 0 7 o - o 0 8 o - o 0 10 o o o 1 11 o o o 1 4 - o o 1 6 o o - 1 9 - o o 1 10 o o o 2 11 o o o 3 11 o o o 3 5 o o - 3 6 o o - 3 8 o - o 3 10 o o o 