data_BeSn4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSn4Sb
_chemical_formula_sum   'Be1 Sn4 Sb1'
_cell_volume   166.26
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.27  0.27  0.46  1.0
  Sn  Sn3  1  0.27  0.46  0.27  1.0
  Sn  Sn4  1  0.46  0.27  0.27  1.0
  Sn  Sn5  1  0.46  0.46  0.46  1.0
  Sb  Sb1  1  0.18  0.18  0.18  1.0

data_BeSn4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   15.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeSn4Sb
_chemical_formula_sum   'Be3 Sn12 Sb3'
_cell_volume   498.78
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  Sn  Sn1  9  0.06  0.13  0.67  1.0
  Sn  Sn2  3  0.0  0.0  0.54  1.0
  Sb  Sb3  3  0.0  0.0  0.82  1.0

Be Sn Sn Sn Sn Sb
BeSn4Sb crystallizes in the trigonal R3m space group. Be(1) is bonded in a trigonal pyramidal geometry to three equivalent Sn(1) and one Sb(1) atom. All Be(1)-Sn(1) bond lengths are 2.89 Å. The Be(1)-Sb(1) bond length is 2.75 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one Be(1), one Sn(2), two equivalent Sn(1), and one Sb(1) atom. The Sn(1)-Sn(2) bond length is 2.02 Å. Both Sn(1)-Sn(1) bond lengths are 1.17 Å. The Sn(1)-Sb(1) bond length is 2.38 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to three equivalent Sn(1) atoms. Sb(1) is bonded in a 4-coordinate geometry to one Be(1) and three equivalent Sn(1) atoms.