data_KTiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiCl2
_chemical_formula_sum   'K1 Ti1 Cl2'
_cell_volume   105.01
_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  K2  1  0.0  0.0  0.12  1.0
  Ti  Ti3  1  0.62  0.0  0.75  1.0
  Cl  Cl0  1  0.0  0.0  0.66  1.0
  Cl  Cl1  1  0.62  0.0  0.71  1.0

data_KTiCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KTiCl2
_chemical_formula_sum   'K1 Ti1 Cl2'
_cell_volume   105.04
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.12  1.0
  Ti  Ti1  1  0.62  0.0  0.75  1.0
  Cl  Cl2  1  0.0  0.0  0.66  1.0
  Cl  Cl3  1  0.62  0.0  0.71  1.0

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