data_KTi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   121.21
_cell_angle_beta   121.21
_cell_angle_gamma   87.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Sb
_chemical_formula_sum   'K1 Ti2 Sb1'
_cell_volume   93.18
_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  0.69  1.0
  Ti  Ti3  1  0.0  0.51  0.84  1.0
  Sb  Sb1  1  0.51  0.0  0.84  1.0

data_KTi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.12
_cell_angle_alpha   119.39
_cell_angle_beta   119.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Sb
_chemical_formula_sum   'K1 Ti2 Sb1'
_cell_volume   93.18
_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  Ti1  1  0.31  0.0  0.31  1.0
  Ti  Ti2  1  0.67  0.51  0.67  1.0
  Sb  Sb3  1  0.16  0.0  0.67  1.0

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