data_K2TaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.42
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaTi
_chemical_formula_sum   'K2 Ta1 Ti1'
_cell_volume   128.62
_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  0.55  0.71  0.47  1.0
  K  K1  1  0.0  0.0  0.71  1.0
  Ta  Ta2  1  0.55  0.71  0.78  1.0
  Ti  Ti3  1  0.0  0.0  0.3  1.0

data_K2TaTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.42
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaTi
_chemical_formula_sum   'K2 Ta1 Ti1'
_cell_volume   128.62
_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  0.71  1.0
  K  K1  1  0.55  0.71  0.47  1.0
  Ta  Ta2  1  0.55  0.71  0.78  1.0
  Ti  Ti3  1  0.0  0.0  0.3  1.0

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