data_KTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.45
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Se
_chemical_formula_sum   'K1 Ti2 Se1'
_cell_volume   108.0
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.16  0.22  0.49  1.0
  Ti  Ti3  1  0.71  0.22  0.56  1.0
  Se  Se1  1  0.94  0.0  0.52  1.0

data_KTi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.45
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Se
_chemical_formula_sum   'K1 Ti2 Se1'
_cell_volume   108.0
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.16  0.22  0.49  1.0
  Ti  Ti2  1  0.71  0.22  0.56  1.0
  Se  Se3  1  0.94  0.0  0.52  1.0

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