data_KLiTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   2.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   133.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiTi2
_chemical_formula_sum   'K1 Li1 Ti2'
_cell_volume   89.37
_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  0.62  0.0  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.31  0.02  0.41  1.0
  Ti  Ti3  1  0.31  0.98  0.41  1.0

data_KLiTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.23
_cell_length_c   6.59
_cell_angle_alpha   113.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiTi2
_chemical_formula_sum   'K1 Li1 Ti2'
_cell_volume   89.37
_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  0.62  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.41  0.02  0.33  1.0
  Ti  Ti3  1  0.41  0.98  0.29  1.0

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