data_ZrBeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeBi2
_chemical_formula_sum   'Zr1 Be1 Bi2'
_cell_volume   97.93
_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
  Zr  Zr3  1  0.49  0.49  0.49  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.66  0.66  0.66  1.0
  Bi  Bi2  1  0.83  0.83  0.83  1.0

data_ZrBeBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrBeBi2
_chemical_formula_sum   'Zr3 Be3 Bi6'
_cell_volume   293.78
_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
  Zr  Zr0  3  0.0  0.0  0.51  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.17  1.0
  Bi  Bi3  3  0.0  0.0  0.34  1.0

Zr Be Bi Bi
Zr Be Bi Bi 0 2 o o o 1 3 - - - 2 3 o o o 
BeZrBi2 crystallizes in the trigonal R3m space group. Be(1) is bonded to one Bi(2) and three equivalent Bi(1) atoms to form distorted BeBi4 trigonal pyramids that share corners with three equivalent Bi(2)Zr3BeBi trigonal bipyramids, corners with six equivalent Be(1)Bi4 trigonal pyramids, and edges with three equivalent Zr(1)Bi4 trigonal pyramids. The Be(1)-Bi(2) bond length is 2.16 Å. All Be(1)-Bi(1) bond lengths are 2.99 Å. Zr(1) is bonded to one Bi(1) and three equivalent Bi(2) atoms to form distorted ZrBi4 trigonal pyramids that share  a cornercorner with one Bi(2)Zr3BeBi trigonal bipyramid, corners with six equivalent Zr(1)Bi4 trigonal pyramids, and edges with three equivalent Be(1)Bi4 trigonal pyramids. The Zr(1)-Bi(1) bond length is 2.16 Å. All Zr(1)-Bi(2) bond lengths are 2.99 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to three equivalent Be(1), one Zr(1), and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 2.16 Å. In the second Bi site, Bi(2) is bonded to one Be(1), three equivalent Zr(1), and one Bi(1) atom to form BiZr3BeBi trigonal bipyramids that share corners with six equivalent Bi(2)Zr3BeBi trigonal bipyramids,  a cornercorner with one Zr(1)Bi4 trigonal pyramid, and corners with three equivalent Be(1)Bi4 trigonal pyramids.