data_KSc2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Be
_chemical_formula_sum   'K1 Sc2 Be1'
_cell_volume   100.2
_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  0.84  0.84  0.84  1.0
  Sc  Sc2  1  0.69  0.69  0.69  1.0
  Sc  Sc3  1  0.53  0.53  0.53  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_KSc2Be
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSc2Be
_chemical_formula_sum   'K3 Sc6 Be3'
_cell_volume   300.59
_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  0.16  1.0
  Sc  Sc1  3  0.0  0.0  0.31  1.0
  Sc  Sc2  3  0.0  0.0  0.47  1.0
  Be  Be3  3  0.0  0.0  0.0  1.0

K Sc Sc Be
K Sc Sc Be 0 1 o o o 0 3 + + + 1 2 o o o 
KBeSc2 crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted linear geometry to one Be(1), one Sc(1), and three equivalent Sc(2) atoms. The K(1)-Be(1) bond length is 2.00 Å. The K(1)-Sc(1) bond length is 2.00 Å. All K(1)-Sc(2) bond lengths are 3.02 Å. Be(1) is bonded in a single-bond geometry to one K(1) atom. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one K(1) and one Sc(2) atom. The Sc(1)-Sc(2) bond length is 2.00 Å. In the second Sc site, Sc(2) is bonded to three equivalent K(1) and one Sc(1) atom to form corner-sharing ScK3Sc trigonal pyramids.