data_K2LiTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.02
_cell_length_b   13.02
_cell_length_c   13.02
_cell_angle_alpha   15.64
_cell_angle_beta   15.64
_cell_angle_gamma   15.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2LiTi
_chemical_formula_sum   'K2 Li1 Ti1'
_cell_volume   139.86
_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  0.99  1.0
  K  K1  1  0.0  0.0  0.6  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.29  1.0

data_K2LiTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   3.54
_cell_length_c   13.02
_cell_angle_alpha   90.0
_cell_angle_beta   99.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2LiTi
_chemical_formula_sum   'K4 Li2 Ti2'
_cell_volume   279.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.01  1.0
  K  K1  2  0.0  0.0  0.4  1.0
  Li  Li2  2  0.0  0.0  0.0  1.0
  Ti  Ti3  2  0.0  0.0  0.71  1.0

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