data_KTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   8.66
_cell_angle_alpha   27.04
_cell_angle_beta   27.04
_cell_angle_gamma   27.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Se
_chemical_formula_sum   'K1 Ti2 Se1'
_cell_volume   118.51
_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  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.03  1.0
  Ti  Ti3  1  0.0  0.0  0.99  1.0
  Se  Se1  1  0.0  0.0  0.51  1.0

data_KTi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.02
_cell_length_b   4.05
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   105.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTi2Se
_chemical_formula_sum   'K2 Ti4 Se2'
_cell_volume   237.03
_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  0.0  1.0
  Ti  Ti1  2  -0.0  0.0  0.97  1.0
  Ti  Ti2  2  -0.0  0.0  0.01  1.0
  Se  Se3  2  -0.0  0.0  0.49  1.0

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