data_K2TiZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.81
_cell_length_b   11.81
_cell_length_c   11.81
_cell_angle_alpha   18.09
_cell_angle_beta   18.09
_cell_angle_gamma   18.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiZn
_chemical_formula_sum   'K2 Ti1 Zn1'
_cell_volume   138.6
_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  0.75  1.0
  K  K1  1  0.0  0.0  0.19  1.0
  Ti  Ti2  1  0.0  0.0  0.64  1.0
  Zn  Zn3  1  0.0  0.0  0.67  1.0

data_K2TiZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   3.71
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2TiZn
_chemical_formula_sum   'K4 Ti2 Zn2'
_cell_volume   277.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.81  1.0
  K  K1  2  -0.0  0.0  0.25  1.0
  Ti  Ti2  2  -0.0  0.0  0.36  1.0
  Zn  Zn3  2  -0.0  0.0  0.33  1.0

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