data_K4NaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89
_cell_length_b   7.89
_cell_length_c   7.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4NaBe
_chemical_formula_sum   'K4 Na1 Be1'
_cell_volume   347.79
_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  0.98  0.98  0.18  1.0
  K  K2  1  0.98  0.18  0.98  1.0
  K  K3  1  0.18  0.98  0.98  1.0
  K  K4  1  0.18  0.18  0.18  1.0
  Na  Na5  1  0.37  0.37  0.37  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_K4NaBe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.89
_cell_length_b   7.89
_cell_length_c   19.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K4NaBe
_chemical_formula_sum   'K12 Na3 Be3'
_cell_volume   1043.38
_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  9  0.07  0.13  0.95  1.0
  K  K1  3  0.0  0.0  0.82  1.0
  Na  Na2  3  0.0  0.0  0.63  1.0
  Be  Be3  3  0.0  0.0  0.0  1.0

K K K K Na Be
K K K K Na Be 0 5 + + o 0 2 + o - 0 1 o + - 0 3 + + o 0 4 + o o 0 4 o + o 1 5 + o + 1 2 + - o 1 3 + o + 1 4 + o o 1 4 o o + 2 5 o + + 2 3 o + + 2 4 o + o 2 4 o o + 3 4 o o o 4 5 o o + 4 5 o + o 4 5 + o o 
K4NaBe crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted single-bond geometry to one K(2), two equivalent Na(1), and one Be(1) atom. The K(1)-K(2) bond length is 2.75 Å. Both K(1)-Na(1) bond lengths are 4.18 Å. The K(1)-Be(1) bond length is 1.31 Å. In the second K site, K(2) is bonded in a 4-coordinate geometry to three equivalent K(1) and one Na(1) atom. The K(2)-Na(1) bond length is 3.68 Å. Na(1) is bonded in a distorted single-bond geometry to one K(2) and six equivalent K(1) atoms. Be(1) is bonded in a 3-coordinate geometry to three equivalent K(1) atoms.