data_KLi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.02
_cell_length_b   11.02
_cell_length_c   11.02
_cell_angle_alpha   19.25
_cell_angle_beta   19.25
_cell_angle_gamma   19.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi3
_chemical_formula_sum   'K1 Li3'
_cell_volume   127.15
_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  0.22  1.0
  Li  Li1  1  0.0  0.0  0.64  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Li  Li3  1  0.0  0.0  0.8  1.0

data_KLi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.38
_cell_length_b   3.68
_cell_length_c   11.02
_cell_angle_alpha   90.0
_cell_angle_beta   101.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KLi3
_chemical_formula_sum   'K2 Li6'
_cell_volume   254.3
_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  0.78  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  Li  Li2  2  0.0  0.0  0.2  1.0
  Li  Li3  2  0.0  0.0  0.36  1.0

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