data_KBe2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2Ga
_chemical_formula_sum   'K1 Be2 Ga1'
_cell_volume   72.45
_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  K3  1  0.31  0.31  0.31  1.0
  Be  Be0  1  0.96  0.96  0.96  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.65  0.65  0.65  1.0

data_KBe2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBe2Ga
_chemical_formula_sum   'K3 Be6 Ga3'
_cell_volume   217.36
_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  0.69  1.0
  Be  Be1  3  0.0  0.0  -0.0  1.0
  Be  Be2  3  0.0  0.0  0.04  1.0
  Ga  Ga3  3  0.0  0.0  0.35  1.0

K Be Be Ga
K Be Be Ga 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 + + + 1 3 + o o 1 3 o + o 1 3 o o + 2 3 o - - 2 3 - o - 2 3 - - o 
KBe2Ga crystallizes in the trigonal R3m space group. K(1) is bonded in a 11-coordinate geometry to three equivalent Be(1), four equivalent Be(2), and four equivalent Ga(1) atoms. All K(1)-Be(1) bond lengths are 2.71 Å. There are three shorter (2.72 Å) and one longer (3.54 Å) K(1)-Be(2) bond length. There are three shorter (2.71 Å) and one longer (3.96 Å) K(1)-Ga(1) bond length. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a single-bond geometry to three equivalent K(1) and one Be(2) atom. The Be(1)-Be(2) bond length is 0.42 Å. In the second Be site, Be(2) is bonded in a single-bond geometry to four equivalent K(1) and one Be(1) atom. Ga(1) is bonded in a distorted trigonal planar geometry to four equivalent K(1) atoms.