data_Zn2CrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CrB
_chemical_formula_sum   'Zn2 Cr1 B1'
_cell_volume   49.93
_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
  Zn  Zn2  1  0.6  0.6  0.69  1.0
  Zn  Zn3  1  0.6  0.6  0.17  1.0
  Cr  Cr1  1  0.0  0.0  0.43  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zn2CrB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2CrB
_chemical_formula_sum   'Zn4 Cr2 B2'
_cell_volume   99.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zn  Zn0  2  0.1  0.5  0.17  1.0
  Zn  Zn1  2  0.1  0.5  0.69  1.0
  Cr  Cr2  2  0.0  0.0  0.43  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Zn Zn Cr B
Zn Zn Cr B 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o + + 0 3 + o + 0 3 + + + 0 1 o o o 0 1 o o + 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o + o 1 2 + o o 1 2 + + o 2 3 o o o 
CrZn2B crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a 1-coordinate geometry to four equivalent Zn(1) and one B(1) atom. There are a spread of Cr(1)-Zn(1) bond distances ranging from 2.20-3.00 Å. The Cr(1)-B(1) bond length is 2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 9-coordinate geometry to four equivalent Cr(1), two equivalent Zn(2), and three equivalent B(1) atoms. There is one shorter (2.33 Å) and one longer (2.53 Å) Zn(1)-Zn(2) bond length. There is one shorter (2.34 Å) and two longer (2.75 Å) Zn(1)-B(1) bond lengths. In the second Zn site, Zn(2) is bonded in a 1-coordinate geometry to two equivalent Zn(1) and three equivalent B(1) atoms. There is one shorter (1.99 Å) and two longer (2.46 Å) Zn(2)-B(1) bond lengths. B(1) is bonded in a 5-coordinate geometry to one Cr(1), three equivalent Zn(1), and three equivalent Zn(2) atoms.