data_K2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   6.97
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   33.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiFe
_chemical_formula_sum   'K2 Ti1 Fe1'
_cell_volume   184.35
_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  K1  1  0.43  0.0  0.15  1.0
  K  K2  1  0.71  0.0  0.72  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.07  0.0  0.43  1.0

data_K2TiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   6.97
_cell_length_c   6.97
_cell_angle_alpha   99.59
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiFe
_chemical_formula_sum   'K2 Ti1 Fe1'
_cell_volume   184.35
_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  0.15  0.43  1.0
  K  K1  1  0.0  0.72  0.71  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.43  0.07  1.0

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