data_K2ScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   10.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ScCl
_chemical_formula_sum   'K2 Sc1 Cl1'
_cell_volume   138.79
_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  K1  1  0.82  0.82  0.91  1.0
  K  K2  1  0.82  0.82  0.58  1.0
  Sc  Sc3  1  0.0  0.0  0.25  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_K2ScCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   10.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2ScCl
_chemical_formula_sum   'K4 Sc2 Cl2'
_cell_volume   277.59
_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  0.32  0.5  0.58  1.0
  K  K1  2  0.32  0.5  0.91  1.0
  Sc  Sc2  2  0.0  0.0  0.25  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

K K Sc Cl
K K Sc Cl 0 3 + + + 0 1 o o o 1 1 + o o 1 1 o + o 1 2 + + o 2 3 o o o 
K2ScCl crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a single-bond geometry to one K(2) and one Cl(1) atom. The K(1)-K(2) bond length is 3.47 Å. The K(1)-Cl(1) bond length is 1.30 Å. In the second K site, K(2) is bonded to one K(1), four equivalent K(2), and one Sc(1) atom to form a mixture of distorted corner and edge-sharing KK5Sc octahedra. The corner-sharing octahedra are not tilted. All K(2)-K(2) bond lengths are 3.64 Å. The K(2)-Sc(1) bond length is 3.64 Å. Sc(1) is bonded in a distorted single-bond geometry to one K(2) and one Cl(1) atom. The Sc(1)-Cl(1) bond length is 2.62 Å. Cl(1) is bonded in a distorted single-bond geometry to one K(1) and one Sc(1) atom.