data_Cr2BAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   27.89
_cell_angle_beta   27.89
_cell_angle_gamma   27.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2BAs
_chemical_formula_sum   'Cr2 B1 As1'
_cell_volume   46.74
_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
  Cr  Cr2  1  0.0  0.0  0.92  1.0
  Cr  Cr3  1  0.0  0.0  0.04  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.98  1.0

data_Cr2BAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   3.0
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   106.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2BAs
_chemical_formula_sum   'Cr4 B2 As2'
_cell_volume   93.47
_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
  Cr  Cr0  2  -0.0  0.0  0.96  1.0
  Cr  Cr1  2  -0.0  0.0  0.08  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  As  As3  2  -0.0  0.0  0.02  1.0

Cr Cr B As
Cr Cr B As 0 3 o o o 1 2 o o o 2 3 o o - 
Cr2BAs is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Cr2BAs clusters. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one As(1) atom. The Cr(1)-As(1) bond length is 0.36 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one B(1) atom. The Cr(2)-B(1) bond length is 0.22 Å. B(1) is bonded in a linear geometry to one Cr(2) and one As(1) atom. The B(1)-As(1) bond length is 0.14 Å. As(1) is bonded in a linear geometry to one Cr(1) and one B(1) atom.