data_KLi2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   7.65
_cell_angle_alpha   92.74
_cell_angle_beta   92.74
_cell_angle_gamma   31.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Zr
_chemical_formula_sum   'K1 Li2 Zr1'
_cell_volume   114.86
_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  0.16  1.0
  Li  Li2  1  0.67  0.0  0.49  1.0
  Zr  Zr3  1  0.96  0.0  0.82  1.0

data_KLi2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.35
_cell_length_c   7.65
_cell_angle_alpha   92.74
_cell_angle_beta   90.0
_cell_angle_gamma   105.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Zr
_chemical_formula_sum   'K1 Li2 Zr1'
_cell_volume   114.86
_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  0.33  0.51  1.0
  Li  Li2  1  0.0  0.76  0.84  1.0
  Zr  Zr3  1  0.0  0.04  0.18  1.0

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