data_BaSn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn2B
_chemical_formula_sum   'Ba1 Sn2 B1'
_cell_volume   108.26
_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
  Ba  Ba1  1  0.67  0.67  0.67  1.0
  Sn  Sn2  1  0.78  0.78  0.78  1.0
  Sn  Sn3  1  0.89  0.89  0.89  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaSn2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   13.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSn2B
_chemical_formula_sum   'Ba3 Sn6 B3'
_cell_volume   324.77
_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
  Ba  Ba0  3  0.0  0.0  0.33  1.0
  Sn  Sn1  3  0.0  0.0  0.11  1.0
  Sn  Sn2  3  0.0  0.0  0.22  1.0
  B  B3  3  0.0  0.0  1.0  1.0

Ba Sn Sn B
Ba Sn Sn B 0 1 o o o 1 2 o o o 2 3 + + + 
BaBSn2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to three equivalent B(1) and one Sn(1) atom. All Ba(1)-B(1) bond lengths are 3.09 Å. The Ba(1)-Sn(1) bond length is 1.42 Å. B(1) is bonded to three equivalent Ba(1) and one Sn(2) atom to form distorted corner-sharing BBa3Sn trigonal pyramids. The B(1)-Sn(2) bond length is 1.42 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a single-bond geometry to one Ba(1) and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 1.42 Å. In the second Sn site, Sn(2) is bonded in a 2-coordinate geometry to one B(1) and one Sn(1) atom.