data_K2LiSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   6.48
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   99.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2LiSc
_chemical_formula_sum   'K2 Li1 Sc1'
_cell_volume   161.96
_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  0.92  0.24  0.37  1.0
  K  K1  1  0.38  0.24  0.78  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.15  0.0  0.58  1.0

data_K2LiSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   6.48
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   99.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2LiSc
_chemical_formula_sum   'K2 Li1 Sc1'
_cell_volume   161.96
_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  0.38  0.24  0.78  1.0
  K  K1  1  0.92  0.24  0.37  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.15  0.0  0.58  1.0

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