data_BaBiBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82
_cell_length_b   5.2
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiBO4
_chemical_formula_sum   'Ba4 Bi4 B4 O16'
_cell_volume   452.43
_cell_formula_units_Z   4
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  0.07  0.3  0.81  1.0
  Ba  Ba1  1  0.33  0.9  0.74  1.0
  Ba  Ba2  1  0.74  0.9  0.06  1.0
  Ba  Ba3  1  0.48  0.3  0.13  1.0
  Bi  Bi4  1  0.69  0.9  0.6  1.0
  Bi  Bi5  1  0.13  0.3  0.26  1.0
  Bi  Bi6  1  0.72  0.3  0.54  1.0
  Bi  Bi7  1  0.1  0.9  0.33  1.0
  B  B8  1  0.76  0.9  0.38  1.0
  B  B9  1  0.05  0.3  0.49  1.0
  B  B10  1  0.65  0.3  0.31  1.0
  B  B11  1  0.17  0.9  0.55  1.0
  O  O12  1  0.23  0.13  0.21  1.0
  O  O13  1  0.16  0.3  0.09  1.0
  O  O14  1  1.0  0.07  0.14  1.0
  O  O15  1  0.23  0.67  0.21  1.0
  O  O16  1  1.0  0.53  0.14  1.0
  O  O17  1  0.07  0.9  0.1  1.0
  O  O18  1  0.07  0.9  0.02  1.0
  O  O19  1  0.66  0.9  0.77  1.0
  O  O20  1  0.59  0.07  0.65  1.0
  O  O21  1  0.82  0.67  0.72  1.0
  O  O22  1  0.66  0.9  0.83  1.0
  O  O23  1  0.16  0.3  0.04  1.0
  O  O24  1  0.82  0.13  0.72  1.0
  O  O25  1  0.75  0.3  0.76  1.0
  O  O26  1  0.59  0.53  0.65  1.0
  O  O27  1  0.75  0.3  0.84  1.0

data_BaBiBO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.2
_cell_length_b   8.82
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaBiBO4
_chemical_formula_sum   'Ba4 Bi4 B4 O16'
_cell_volume   452.43
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.3  0.83  0.13  1.0
  Ba  Ba1  2  0.3  0.43  0.81  1.0
  Bi  Bi2  2  0.3  0.19  0.4  1.0
  Bi  Bi3  2  0.3  0.78  0.67  1.0
  B  B4  2  0.3  0.26  0.62  1.0
  B  B5  2  0.3  0.85  0.45  1.0
  O  O6  2  0.07  0.91  0.79  1.0
  O  O7  2  0.07  0.32  0.28  1.0
  O  O8  2  0.3  0.75  0.84  1.0
  O  O9  2  0.3  0.16  0.17  1.0
  O  O10  2  0.3  0.16  0.09  1.0
  O  O11  2  0.3  0.75  0.9  1.0
  O  O12  2  0.47  0.09  0.21  1.0
  O  O13  2  0.47  0.68  0.72  1.0

Ba Ba Ba Ba Bi Bi Bi Bi B B B B O O O O O O O O O O O O O O O O
BaBiBO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one B(1), one O(3), and one O(8) atom. The Ba(1)-B(1) bond length is 3.16 Å. The Ba(1)-O(3) bond length is 2.55 Å. The Ba(1)-O(8) bond length is 2.40 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one B(2), one O(1), and one O(4) atom. The Ba(2)-B(2) bond length is 2.31 Å. The Ba(2)-O(1) bond length is 2.55 Å. The Ba(2)-O(4) bond length is 3.07 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Ba(1), one B(2), one Bi(1), and two equivalent Bi(2) atoms. The B(1)-B(2) bond length is 2.41 Å. The B(1)-Bi(1) bond length is 2.33 Å. There is one shorter (2.62 Å) and one longer (2.99 Å) B(1)-Bi(2) bond length. In the second B site, B(2) is bonded in a distorted single-bond geometry to one Ba(2) and one B(1) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one B(1), one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Bi(1)-O(1) bond length is 1.33 Å. The Bi(1)-O(2) bond length is 1.70 Å. The Bi(1)-O(3) bond length is 2.03 Å. The Bi(1)-O(4) bond length is 2.17 Å. The Bi(1)-O(5) bond length is 2.03 Å. In the second Bi site, Bi(2) is bonded in a 2-coordinate geometry to two equivalent B(1), one O(1), one O(3), and one O(4) atom. The Bi(2)-O(1) bond length is 2.03 Å. The Bi(2)-O(3) bond length is 2.20 Å. The Bi(2)-O(4) bond length is 2.03 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Bi(1) and one O(8) atom. The O(2)-O(8) bond length is 0.52 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Bi(1), one Bi(2), and one O(6) atom. The O(3)-O(6) bond length is 1.13 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Bi(1), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Bi(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one O(3) and one O(7) atom. The O(6)-O(7) bond length is 0.82 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one O(6) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1) and one O(2) atom.