data_CaSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2B
_chemical_formula_sum   'Ca1 Si2 B1'
_cell_volume   65.15
_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
  Ca  Ca1  1  0.6  0.6  0.6  1.0
  Si  Si2  1  0.19  0.19  0.19  1.0
  Si  Si3  1  0.79  0.79  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaSi2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaSi2B
_chemical_formula_sum   'Ca3 Si6 B3'
_cell_volume   195.44
_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
  Ca  Ca0  3  0.0  0.0  0.4  1.0
  Si  Si1  3  0.0  0.0  0.21  1.0
  Si  Si2  3  0.0  0.0  0.81  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ca Si Si B
Ca Si Si B 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 2 o o o 1 3 o o o 1 2 - - o 1 2 - o - 1 2 o - - 2 3 + + + 
CaBSi2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to three equivalent B(1), one Si(2), and three equivalent Si(1) atoms. All Ca(1)-B(1) bond lengths are 2.72 Å. The Ca(1)-Si(2) bond length is 2.14 Å. All Ca(1)-Si(1) bond lengths are 2.72 Å. B(1) is bonded in a distorted pentagonal planar geometry to three equivalent Ca(1), one Si(1), and one Si(2) atom. The B(1)-Si(1) bond length is 2.14 Å. The B(1)-Si(2) bond length is 2.32 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three equivalent Ca(1) and one B(1) atom to form distorted corner-sharing SiCa3B tetrahedra. In the second Si site, Si(2) is bonded in a 1-coordinate geometry to one Ca(1) and one B(1) atom.