data_KZrBeBi
_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   KZrBeBi
_chemical_formula_sum   'K1 Zr1 Be1 Bi1'
_cell_volume   99.95
_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  K2  1  0.68  0.68  0.68  1.0
  Zr  Zr3  1  0.84  0.84  0.84  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.53  0.53  0.53  1.0

data_KZrBeBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZrBeBi
_chemical_formula_sum   'K3 Zr3 Be3 Bi3'
_cell_volume   299.86
_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  0.32  1.0
  Zr  Zr1  3  0.0  0.0  0.16  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.47  1.0

K Zr Be Bi
KBeZrBi crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted linear geometry to three equivalent Be(1), one Zr(1), and one Bi(1) atom. All K(1)-Be(1) bond lengths are 3.02 Å. The K(1)-Zr(1) bond length is 2.02 Å. The K(1)-Bi(1) bond length is 2.02 Å. Be(1) is bonded to three equivalent K(1) and one Zr(1) atom to form BeK3Zr trigonal pyramids that share corners with three equivalent Zr(1)KBeBi3 trigonal bipyramids and corners with six equivalent Be(1)K3Zr trigonal pyramids. The Be(1)-Zr(1) bond length is 2.02 Å. Zr(1) is bonded to one K(1), one Be(1), and three equivalent Bi(1) atoms to form distorted ZrKBeBi3 trigonal bipyramids that share corners with six equivalent Zr(1)KBeBi3 trigonal bipyramids and corners with three equivalent Be(1)K3Zr trigonal pyramids. All Zr(1)-Bi(1) bond lengths are 3.02 Å. Bi(1) is bonded in a distorted single-bond geometry to one K(1) and three equivalent Zr(1) atoms.