data_KTiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   4.12
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiSb2
_chemical_formula_sum   'K1 Ti1 Sb2'
_cell_volume   130.55
_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  0.96  1.0
  Ti  Ti3  1  0.75  0.06  0.89  1.0
  Sb  Sb1  1  0.75  0.06  0.23  1.0
  Sb  Sb2  1  0.0  0.0  0.46  1.0

data_KTiSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.12
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiSb2
_chemical_formula_sum   'K1 Ti1 Sb2'
_cell_volume   130.55
_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  0.96  1.0
  Ti  Ti1  1  0.75  0.06  0.89  1.0
  Sb  Sb2  1  0.0  0.0  0.46  1.0
  Sb  Sb3  1  0.75  0.06  0.23  1.0

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