data_KSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   3.13
_cell_angle_alpha   100.2
_cell_angle_beta   100.2
_cell_angle_gamma   115.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Ti
_chemical_formula_sum   'K1 Sc2 Ti1'
_cell_volume   107.16
_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
  Sc  Sc1  1  0.18  0.67  0.48  1.0
  Sc  Sc2  1  0.18  0.33  0.48  1.0
  Ti  Ti3  1  0.39  0.0  0.0  1.0

data_KSc2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   115.27
_cell_angle_beta   100.2
_cell_angle_gamma   100.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Ti
_chemical_formula_sum   'K1 Sc2 Ti1'
_cell_volume   107.16
_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
  Sc  Sc1  1  0.48  0.18  0.33  1.0
  Sc  Sc2  1  0.48  0.18  0.67  1.0
  Ti  Ti3  1  0.0  0.39  0.0  1.0

K Sc Sc Ti