data_KTi3
_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   154.12
_cell_angle_beta   61.86
_cell_angle_gamma   124.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi3
_chemical_formula_sum   'K1 Ti3'
_cell_volume   90.23
_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  0.41  1.0
  Ti  Ti1  1  0.42  0.0  0.48  1.0
  Ti  Ti2  1  0.42  0.11  0.47  1.0
  Ti  Ti3  1  0.0  0.32  0.4  1.0

data_KTi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.86
_cell_length_c   6.33
_cell_angle_alpha   117.56
_cell_angle_beta   102.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi3
_chemical_formula_sum   'K1 Ti3'
_cell_volume   90.23
_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  0.59  0.59  1.0
  Ti  Ti1  1  0.32  0.92  0.92  1.0
  Ti  Ti2  1  0.58  0.52  0.1  1.0
  Ti  Ti3  1  0.69  0.64  0.22  1.0

K Ti Ti Ti