data_KTiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   154.42
_cell_angle_beta   129.86
_cell_angle_gamma   57.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiZn2
_chemical_formula_sum   'K1 Ti1 Zn2'
_cell_volume   83.8
_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  0.45  1.0
  Ti  Ti1  1  0.0  0.68  0.21  1.0
  Zn  Zn2  1  0.0  0.0  0.08  1.0
  Zn  Zn3  1  0.4  0.0  0.39  1.0

data_KTiZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.37
_cell_length_c   6.33
_cell_angle_alpha   115.07
_cell_angle_beta   102.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiZn2
_chemical_formula_sum   'K1 Ti1 Zn2'
_cell_volume   83.8
_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  0.45  0.45  1.0
  Ti  Ti1  1  0.32  0.53  0.53  1.0
  Zn  Zn2  1  0.0  0.08  0.08  1.0
  Zn  Zn3  1  0.0  0.39  0.99  1.0

K Ti Zn Zn
K Ti Zn Zn 0 1 o - o 0 2 o o o 2 3 o o o 