data_KLiScBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiScBe
_chemical_formula_sum   'K1 Li1 Sc1 Be1'
_cell_volume   87.41
_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  0.76  0.76  0.76  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.52  0.52  0.52  1.0
  Be  Be0  1  0.28  0.28  0.28  1.0

data_KLiScBe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiScBe
_chemical_formula_sum   'K3 Li3 Sc3 Be3'
_cell_volume   262.22
_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  0.24  1.0
  Li  Li1  3  0.0  0.0  -0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.48  1.0
  Be  Be3  3  0.0  0.0  0.72  1.0

K Li Sc Be
K Li Sc Be 0 1 + o + 0 1 o + + 0 1 + + o 0 1 + + + 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o o + 0 3 o + o 0 3 + o o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
KLiBeSc crystallizes in the trigonal R3m space group. K(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), three equivalent Be(1), and four equivalent Sc(1) atoms. There is one shorter (2.91 Å) and three longer (3.10 Å) K(1)-Li(1) bond lengths. All K(1)-Be(1) bond lengths are 3.37 Å. There is one shorter (2.91 Å) and three longer (3.10 Å) K(1)-Sc(1) bond lengths. Li(1) is bonded in a 10-coordinate geometry to four equivalent K(1), three equivalent Be(1), and three equivalent Sc(1) atoms. All Li(1)-Be(1) bond lengths are 2.94 Å. All Li(1)-Sc(1) bond lengths are 3.37 Å. Be(1) is bonded in a 10-coordinate geometry to three equivalent K(1), three equivalent Li(1), and four equivalent Sc(1) atoms. There is one shorter (2.91 Å) and three longer (3.10 Å) Be(1)-Sc(1) bond lengths. Sc(1) is bonded in a 8-coordinate geometry to four equivalent K(1), three equivalent Li(1), and four equivalent Be(1) atoms.