data_BAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   10.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAsO4
_chemical_formula_sum   'B3 As3 O12'
_cell_volume   182.96
_cell_formula_units_Z   3
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
  B  B3  1  0.03  0.78  0.0  1.0
  B  B4  1  0.46  0.0  0.45  1.0
  B  B5  1  0.77  0.13  0.91  1.0
  As  As0  1  0.76  0.14  0.73  1.0
  As  As1  1  0.02  0.77  0.18  1.0
  As  As2  1  0.47  0.0  0.63  1.0
  O  O6  1  0.62  0.56  0.36  1.0
  O  O7  1  0.69  0.39  0.17  1.0
  O  O8  1  0.34  0.64  0.29  1.0
  O  O9  1  0.36  0.11  0.09  1.0
  O  O10  1  0.1  0.8  0.82  1.0
  O  O11  1  0.6  0.27  0.62  1.0
  O  O12  1  0.43  0.52  0.74  1.0
  O  O13  1  0.88  0.35  0.54  1.0
  O  O14  1  0.28  0.46  0.27  1.0
  O  O15  1  0.48  0.25  0.07  1.0
  O  O16  1  0.23  0.66  0.19  1.0
  O  O17  1  0.54  0.45  1.0  1.0

data_BAsO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   10.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAsO4
_chemical_formula_sum   'B3 As3 O12'
_cell_volume   182.96
_cell_formula_units_Z   3
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
  B  B0  1  0.03  0.78  -0.0  1.0
  B  B1  1  0.46  0.0  0.45  1.0
  B  B2  1  0.77  0.13  0.91  1.0
  As  As3  1  0.02  0.77  0.18  1.0
  As  As4  1  0.47  0.0  0.63  1.0
  As  As5  1  0.76  0.14  0.73  1.0
  O  O6  1  0.1  0.8  0.82  1.0
  O  O7  1  0.23  0.66  0.19  1.0
  O  O8  1  0.28  0.46  0.27  1.0
  O  O9  1  0.34  0.64  0.29  1.0
  O  O10  1  0.36  0.11  0.09  1.0
  O  O11  1  0.43  0.52  0.74  1.0
  O  O12  1  0.48  0.25  0.07  1.0
  O  O13  1  0.54  0.45  1.0  1.0
  O  O14  1  0.6  0.27  0.62  1.0
  O  O15  1  0.62  0.56  0.36  1.0
  O  O16  1  0.69  0.39  0.17  1.0
  O  O17  1  0.88  0.35  0.54  1.0

B B B As As As O O O O O O O O O O O O
B B B As As As O O O O O O O O O O O O 0 17 - o - 0 4 o o o 0 10 o o - 0 9 o + o 1 8 o - o 1 13 o o o 1 11 o o o 1 5 o o o 2 3 o o o 3 5 o o o 3 11 o o o 3 12 + o o 3 12 o o o 3 12 o - o 4 16 o o o 5 11 o o o 5 12 o - o 5 12 o o o 6 14 o o o 6 8 o o o 7 15 o o o 8 14 o o o 8 16 o o o 9 15 o o o 10 12 o o o 10 12 - o o 11 12 o o o 11 13 o o o 12 17 o o o 14 16 o o o 15 17 o o - 
BAsO4 crystallizes in the triclinic P1 space group. There are three inequivalent B sites. In the first B site, B(1) is bonded in a distorted rectangular see-saw-like geometry to one As(2), one O(12), one O(4), and one O(5) atom. The B(1)-As(2) bond length is 1.87 Å. The B(1)-O(12) bond length is 1.96 Å. The B(1)-O(4) bond length is 1.75 Å. The B(1)-O(5) bond length is 1.93 Å. In the second B site, B(2) is bonded in a 4-coordinate geometry to one As(3), one O(3), one O(6), and one O(8) atom. The B(2)-As(3) bond length is 1.87 Å. The B(2)-O(3) bond length is 2.25 Å. The B(2)-O(6) bond length is 2.03 Å. The B(2)-O(8) bond length is 2.00 Å. In the third B site, B(3) is bonded in a single-bond geometry to one As(1) atom. The B(3)-As(1) bond length is 1.87 Å. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 1-coordinate geometry to one B(3), one O(6), one O(8), and two equivalent O(7) atoms. The As(1)-O(6) bond length is 1.58 Å. The As(1)-O(8) bond length is 2.07 Å. There is one shorter (2.44 Å) and one longer (2.63 Å) As(1)-O(7) bond length. In the second As site, As(2) is bonded in a 3-coordinate geometry to one B(1), one O(1), one O(11), one O(2), and one O(4) atom. The As(2)-O(1) bond length is 2.46 Å. The As(2)-O(11) bond length is 1.25 Å. The As(2)-O(2) bond length is 1.61 Å. The As(2)-O(4) bond length is 1.78 Å. In the third As site, As(3) is bonded in a single-bond geometry to one B(2), one O(5), one O(6), and one O(7) atom. The As(3)-O(5) bond length is 2.39 Å. The As(3)-O(6) bond length is 1.06 Å. The As(3)-O(7) bond length is 2.36 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one As(2), one O(3), and one O(9) atom. The O(1)-O(3) bond length is 1.69 Å. The O(1)-O(9) bond length is 1.68 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to one As(2) and one O(10) atom. The O(2)-O(10) bond length is 1.28 Å. In the third O site, O(3) is bonded in a 1-coordinate geometry to one B(2), one O(1), and one O(9) atom. The O(3)-O(9) bond length is 0.74 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one B(1), one As(2), and one O(10) atom. The O(4)-O(10) bond length is 0.63 Å. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one B(1) and one As(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one B(2), one As(1), one As(3), one O(7), and one O(8) atom. The O(6)-O(7) bond length is 2.04 Å. The O(6)-O(8) bond length is 1.38 Å. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one As(3), two equivalent As(1), and one O(6) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one B(2), one As(1), and one O(6) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one O(1) and one O(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one O(12), one O(2), and one O(4) atom. The O(10)-O(12) bond length is 1.13 Å. In the eleventh O site, O(11) is bonded in a single-bond geometry to one As(2) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one B(1) and one O(10) atom.