data_BaBiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiAs2
_chemical_formula_sum   'Ba1 Bi1 As2'
_cell_volume   114.29
_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
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.85  0.85  0.85  1.0
  As  As0  1  0.78  0.78  0.78  1.0
  As  As1  1  0.93  0.93  0.93  1.0

data_BaBiAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   13.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBiAs2
_chemical_formula_sum   'Ba3 Bi3 As6'
_cell_volume   342.87
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.15  1.0
  As  As2  3  0.0  0.0  0.07  1.0
  As  As3  3  0.0  0.0  0.22  1.0

Ba Bi As As
BaBiAs2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to one As(2) and three equivalent As(1) atoms. The Ba(1)-As(2) bond length is 0.99 Å. All Ba(1)-As(1) bond lengths are 3.48 Å. Bi(1) is bonded in a linear geometry to one As(1) and one As(2) atom. The Bi(1)-As(1) bond length is 0.99 Å. The Bi(1)-As(2) bond length is 0.99 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to three equivalent Ba(1) and one Bi(1) atom to form distorted corner-sharing AsBa3Bi tetrahedra. In the second As site, As(2) is bonded in a linear geometry to one Ba(1) and one Bi(1) atom.