data_KTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.94
_cell_length_b   10.94
_cell_length_c   10.94
_cell_angle_alpha   15.55
_cell_angle_beta   15.55
_cell_angle_gamma   15.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Si
_chemical_formula_sum   'K1 Ti2 Si1'
_cell_volume   82.05
_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  0.21  1.0
  Ti  Ti2  1  0.0  0.0  0.7  1.0
  Ti  Ti3  1  0.0  0.0  0.73  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_KTi2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   2.96
_cell_length_c   10.94
_cell_angle_alpha   90.0
_cell_angle_beta   98.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTi2Si
_chemical_formula_sum   'K2 Ti4 Si2'
_cell_volume   164.1
_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  0.79  1.0
  Ti  Ti1  2  0.0  0.0  0.27  1.0
  Ti  Ti2  2  0.0  0.0  0.3  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

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