data_LaSnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSnB
_chemical_formula_sum   'La1 Sn1 B1'
_cell_volume   68.32
_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
  La  La1  1  0.62  0.62  0.62  1.0
  Sn  Sn2  1  0.87  0.87  0.87  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_LaSnB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaSnB
_chemical_formula_sum   'La3 Sn3 B3'
_cell_volume   204.97
_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
  La  La0  3  0.0  0.0  0.38  1.0
  Sn  Sn1  3  0.0  0.0  0.13  1.0
  B  B2  3  0.0  0.0  0.0  1.0

La Sn B
La Sn B 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 + + + 
LaBSn crystallizes in the trigonal R3m space group. La(1) is bonded to three equivalent B(1) and four equivalent Sn(1) atoms to form distorted LaSn4B3 hexagonal pyramids that share corners with six equivalent La(1)Sn4B3 hexagonal pyramids, corners with four equivalent B(1)La3Sn trigonal pyramids, and edges with six equivalent La(1)Sn4B3 hexagonal pyramids. All La(1)-B(1) bond lengths are 2.70 Å. There is one shorter (2.75 Å) and three longer (2.83 Å) La(1)-Sn(1) bond lengths. B(1) is bonded to three equivalent La(1) and one Sn(1) atom to form distorted BLa3Sn trigonal pyramids that share corners with four equivalent La(1)Sn4B3 hexagonal pyramids and corners with six equivalent B(1)La3Sn trigonal pyramids. The B(1)-Sn(1) bond length is 1.49 Å. Sn(1) is bonded in a 5-coordinate geometry to four equivalent La(1) and one B(1) atom.