data_KScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   8.63
_cell_angle_alpha   158.41
_cell_angle_beta   158.41
_cell_angle_gamma   30.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScTi
_chemical_formula_sum   'K1 Sc1 Ti1'
_cell_volume   87.02
_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  0.09  1.0
  Sc  Sc1  1  0.0  0.0  0.04  1.0
  Ti  Ti2  1  0.0  0.0  0.51  1.0

data_KScTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KScTi
_chemical_formula_sum   'K2 Sc2 Ti2'
_cell_volume   174.03
_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  0.09  0.0  0.09  1.0
  Sc  Sc1  2  0.04  0.0  0.04  1.0
  Ti  Ti2  2  0.01  0.5  0.51  1.0

K Sc Ti