data_K2TaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   5.75
_cell_length_c   6.61
_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   108.56
_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  0.43  0.3  0.3  1.0
  K  K1  1  0.43  0.45  0.3  1.0
  Ta  Ta2  1  0.0  0.88  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_K2TaTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.75
_cell_length_c   6.61
_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   108.56
_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  0.43  0.3  0.3  1.0
  K  K1  1  0.43  0.45  0.3  1.0
  Ta  Ta2  1  -0.0  0.88  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

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