data_CsZnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsZnB2
_chemical_formula_sum   'Cs1 Zn1 B2'
_cell_volume   80.46
_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
  Cs  Cs2  1  0.43  0.43  0.43  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.14  0.14  0.14  1.0
  B  B1  1  0.71  0.71  0.71  1.0

data_CsZnB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsZnB2
_chemical_formula_sum   'Cs3 Zn3 B6'
_cell_volume   241.37
_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
  Cs  Cs0  3  0.0  0.0  0.57  1.0
  Zn  Zn1  3  0.0  0.0  -0.0  1.0
  B  B2  3  0.0  0.0  0.29  1.0
  B  B3  3  0.0  0.0  0.86  1.0

Cs Zn B B
Cs Zn B B 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 o o o 1 3 o - - 1 3 - o - 1 3 - - o 1 3 - - - 2 3 o - - 2 3 - o - 2 3 - - o 
CsZnB2 is Heusler structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 11-coordinate geometry to three equivalent Zn(1), four equivalent B(1), and four equivalent B(2) atoms. All Cs(1)-Zn(1) bond lengths are 3.01 Å. There are three shorter (2.85 Å) and one longer (3.40 Å) Cs(1)-B(1) bond length. There are three shorter (2.85 Å) and one longer (3.40 Å) Cs(1)-B(2) bond length. Zn(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one B(1) atom. The Zn(1)-B(1) bond length is 1.66 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Zn(1) atom. In the second B site, B(2) is bonded in a 4-coordinate geometry to four equivalent Cs(1) atoms.