data_LaSiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSiB2
_chemical_formula_sum   'La1 Si1 B2'
_cell_volume   63.03
_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  La2  1  0.58  0.58  0.58  1.0
  Si  Si3  1  0.16  0.16  0.16  1.0
  B  B0  1  0.74  0.74  0.74  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_LaSiB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaSiB2
_chemical_formula_sum   'La3 Si3 B6'
_cell_volume   189.09
_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  0.42  1.0
  Si  Si1  3  0.0  0.0  0.84  1.0
  B  B2  3  0.0  0.0  0.26  1.0
  B  B3  3  0.0  0.0  1.0  1.0

La Si B B
La Si B B 0 2 o o o 1 3 o o o 
LaB2Si is Iron carbide-derived structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted single-bond geometry to one B(1), three equivalent B(2), and three equivalent Si(1) atoms. The La(1)-B(1) bond length is 1.74 Å. All La(1)-B(2) bond lengths are 2.75 Å. All La(1)-Si(1) bond lengths are 2.75 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one La(1) atom. In the second B site, B(2) is bonded to three equivalent La(1) and one Si(1) atom to form distorted BLa3Si tetrahedra that share corners with three equivalent Si(1)La3B tetrahedra, corners with six equivalent B(2)La3Si tetrahedra, and edges with three equivalent Si(1)La3B tetrahedra. The B(2)-Si(1) bond length is 1.74 Å. Si(1) is bonded to three equivalent La(1) and one B(2) atom to form distorted SiLa3B tetrahedra that share corners with three equivalent B(2)La3Si tetrahedra, corners with six equivalent Si(1)La3B tetrahedra, and edges with three equivalent B(2)La3Si tetrahedra.