data_KLi2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   6.49
_cell_angle_alpha   95.19
_cell_angle_beta   95.19
_cell_angle_gamma   32.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Fe
_chemical_formula_sum   'K1 Li2 Fe1'
_cell_volume   81.45
_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  K1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.73  0.0  0.27  1.0
  Li  Li3  1  0.92  0.0  0.19  1.0
  Fe  Fe0  1  0.32  0.0  0.23  1.0

data_KLi2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.83
_cell_length_c   6.49
_cell_angle_alpha   95.19
_cell_angle_beta   90.0
_cell_angle_gamma   106.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Fe
_chemical_formula_sum   'K1 Li2 Fe1'
_cell_volume   81.45
_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  0.08  0.81  1.0
  Li  Li2  1  0.0  0.27  0.73  1.0
  Fe  Fe3  1  0.0  0.68  0.77  1.0

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