data_Ba4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72
_cell_length_b   8.72
_cell_length_c   8.72
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4As3
_chemical_formula_sum   'Ba8 As6'
_cell_volume   509.91
_cell_formula_units_Z   2
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  Ba0  1  0.83  0.83  0.83  1.0
  Ba  Ba1  1  0.83  0.17  0.2  1.0
  Ba  Ba2  1  0.2  0.83  0.17  1.0
  Ba  Ba3  1  0.35  0.35  0.35  1.0
  Ba  Ba4  1  0.17  0.2  0.83  1.0
  Ba  Ba5  1  0.32  0.68  0.72  1.0
  Ba  Ba6  1  0.68  0.72  0.32  1.0
  Ba  Ba7  1  0.72  0.32  0.68  1.0
  As  As8  1  0.03  0.48  0.77  1.0
  As  As9  1  0.03  0.52  0.26  1.0
  As  As10  1  0.48  0.77  0.03  1.0
  As  As11  1  0.52  0.26  0.03  1.0
  As  As12  1  0.77  0.03  0.48  1.0
  As  As13  1  0.26  0.03  0.52  1.0

data_Ba4As3
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.23
_cell_length_b   14.23
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ba4As3
_chemical_formula_sum   'Ba24 As18'
_cell_volume   1529.72
_cell_formula_units_Z   6
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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  9  0.08  0.52  0.24  1.0
  Ba  Ba1  9  0.1  0.53  0.73  1.0
  Ba  Ba2  3  0.0  0.0  0.35  1.0
  Ba  Ba3  3  0.0  0.0  0.83  1.0
  As  As4  9  0.01  0.28  0.76  1.0
  As  As5  9  0.1  0.68  0.94  1.0

Ba Ba Ba Ba Ba Ba Ba Ba As As As As As As
Ba4As3 crystallizes in the trigonal R3 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent Ba(2) and three equivalent As(1) atoms. All Ba(1)-Ba(2) bond lengths are 3.56 Å. All Ba(1)-As(1) bond lengths are 3.96 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent As(1), and two equivalent As(2) atoms. There is one shorter (3.14 Å) and one longer (3.17 Å) Ba(2)-As(1) bond length. There is one shorter (2.72 Å) and one longer (3.14 Å) Ba(2)-As(2) bond length. In the third Ba site, Ba(3) is bonded in a distorted trigonal planar geometry to three equivalent As(2) atoms. All Ba(3)-As(2) bond lengths are 3.51 Å. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one As(2) and two equivalent As(1) atoms. The Ba(4)-As(2) bond length is 3.37 Å. There is one shorter (2.33 Å) and one longer (2.81 Å) Ba(4)-As(1) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and two equivalent Ba(4) atoms. In the second As site, As(2) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), and two equivalent Ba(2) atoms.