data_KLaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   7.47
_cell_angle_alpha   94.81
_cell_angle_beta   94.81
_cell_angle_gamma   33.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaSc2
_chemical_formula_sum   'K1 La1 Sc2'
_cell_volume   141.23
_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  0.27  0.0  0.79  1.0
  La  La1  1  0.16  0.0  0.39  1.0
  Sc  Sc2  1  0.46  0.0  0.34  1.0
  Sc  Sc3  1  0.34  0.0  0.08  1.0

data_KLaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.83
_cell_length_c   7.47
_cell_angle_alpha   94.81
_cell_angle_beta   90.0
_cell_angle_gamma   106.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaSc2
_chemical_formula_sum   'K1 La1 Sc2'
_cell_volume   141.23
_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  0.73  0.21  1.0
  La  La1  1  0.0  0.84  0.61  1.0
  Sc  Sc2  1  0.0  0.54  0.66  1.0
  Sc  Sc3  1  0.0  0.66  0.92  1.0

K La Sc Sc
K La Sc Sc 0 3 o o + 1 2 o o o 2 3 o o o 