data_K2TaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.86
_cell_length_b   12.86
_cell_length_c   12.86
_cell_angle_alpha   14.53
_cell_angle_beta   14.53
_cell_angle_gamma   14.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaTi
_chemical_formula_sum   'K2 Ta1 Ti1'
_cell_volume   116.53
_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  0.0  0.0  0.14  1.0
  Ta  Ta2  1  0.0  0.0  0.61  1.0
  Ti  Ti3  1  0.0  0.0  0.94  1.0

data_K2TaTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   3.25
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   98.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2TaTi
_chemical_formula_sum   'K4 Ta2 Ti2'
_cell_volume   233.05
_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  0.29  1.0
  K  K1  2  0.0  0.0  0.86  1.0
  Ta  Ta2  2  0.0  0.0  0.39  1.0
  Ti  Ti3  2  0.0  0.0  0.06  1.0

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