data_KLiY2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   133.79
_cell_angle_beta   133.79
_cell_angle_gamma   67.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiY2
_chemical_formula_sum   'K1 Li1 Y2'
_cell_volume   139.23
_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  0.54  0.69  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.54  0.0  0.69  1.0
  Y  Y3  1  0.0  0.0  0.39  1.0

data_KLiY2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   6.48
_cell_angle_alpha   113.11
_cell_angle_beta   113.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiY2
_chemical_formula_sum   'K1 Li1 Y2'
_cell_volume   139.23
_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  0.15  0.69  0.15  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.39  0.39  0.39  1.0
  Y  Y3  1  0.69  0.15  0.15  1.0

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