data_Nb2BAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   117.99
_cell_angle_beta   117.99
_cell_angle_gamma   93.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BAs2
_chemical_formula_sum   'Nb2 B1 As2'
_cell_volume   86.29
_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
  Nb  Nb3  1  0.0  0.53  0.68  1.0
  Nb  Nb4  1  0.53  0.0  0.68  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.68  1.0
  As  As1  1  0.0  0.0  0.05  1.0

data_Nb2BAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   7.16
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   133.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2BAs2
_chemical_formula_sum   'Nb4 B2 As4'
_cell_volume   172.58
_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
  Nb  Nb0  4  0.23  0.23  0.32  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.0  0.0  0.32  1.0
  As  As3  2  0.0  0.0  0.95  1.0

Nb Nb B As As
Nb Nb B As As 0 3 o + o 0 4 o + + 0 2 o + + 1 3 + o o 1 4 + o + 1 2 + o + 2 4 o o o 2 3 o o - 3 4 o o + 
Nb2BAs2 crystallizes in the monoclinic Cm space group. Nb(1) is bonded to one B(1), two equivalent As(1), and two equivalent As(2) atoms to form a mixture of distorted edge, face, and corner-sharing NbBAs4 trigonal bipyramids. The Nb(1)-B(1) bond length is 2.09 Å. There is one shorter (2.31 Å) and one longer (2.60 Å) Nb(1)-As(1) bond length. There is one shorter (2.17 Å) and one longer (2.96 Å) Nb(1)-As(2) bond length. B(1) is bonded in a distorted single-bond geometry to two equivalent Nb(1), one As(1), and one As(2) atom. The B(1)-As(1) bond length is 1.58 Å. The B(1)-As(2) bond length is 0.27 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1) and one B(1) atom. In the second As site, As(2) is bonded in a single-bond geometry to four equivalent Nb(1) and one B(1) atom.