data_KCaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaSc
_chemical_formula_sum   'K1 Ca1 Sc1'
_cell_volume   154.68
_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  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.13  0.13  0.13  1.0
  Sc  Sc2  1  0.26  0.26  0.26  1.0

data_KCaSc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   14.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaSc
_chemical_formula_sum   'K3 Ca3 Sc3'
_cell_volume   464.03
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.87  1.0
  Sc  Sc2  3  0.0  0.0  0.74  1.0

K Ca Sc
K Ca Sc 0 1 o o o 1 2 o o o 
KCaSc crystallizes in the trigonal R3m space group. K(1) is bonded to one Ca(1) and three equivalent Sc(1) atoms to form KCaSc3 tetrahedra that share  a cornercorner with one Sc(1)K3Ca tetrahedra and corners with six equivalent K(1)CaSc3 tetrahedra. The K(1)-Ca(1) bond length is 1.92 Å. All K(1)-Sc(1) bond lengths are 3.64 Å. Ca(1) is bonded in a linear geometry to one K(1) and one Sc(1) atom. The Ca(1)-Sc(1) bond length is 1.92 Å. Sc(1) is bonded to three equivalent K(1) and one Ca(1) atom to form distorted ScK3Ca tetrahedra that share  a cornercorner with one K(1)CaSc3 tetrahedra and corners with six equivalent Sc(1)K3Ca tetrahedra.