data_KLi2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   7.43
_cell_angle_alpha   91.79
_cell_angle_beta   91.79
_cell_angle_gamma   30.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Nb
_chemical_formula_sum   'K1 Li2 Nb1'
_cell_volume   101.36
_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
  Li  Li1  1  0.24  0.0  0.99  1.0
  Li  Li2  1  0.52  0.0  0.44  1.0
  Nb  Nb3  1  0.88  0.0  0.71  1.0

data_KLi2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   5.19
_cell_length_c   7.43
_cell_angle_alpha   91.79
_cell_angle_beta   90.0
_cell_angle_gamma   105.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Nb
_chemical_formula_sum   'K1 Li2 Nb1'
_cell_volume   101.36
_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
  Li  Li1  1  0.0  0.48  0.56  1.0
  Li  Li2  1  0.0  0.76  0.01  1.0
  Nb  Nb3  1  0.0  0.12  0.29  1.0

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