data_BaAlSi5N7O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   6.82
_cell_length_c   6.88
_cell_angle_alpha   74.48
_cell_angle_beta   69.54
_cell_angle_gamma   69.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlSi5N7O2
_chemical_formula_sum   'Ba1 Al1 Si5 N7 O2'
_cell_volume   199.99
_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  Ba0  1  0.41  0.12  0.32  1.0
  Al  Al1  1  0.7  0.54  0.94  1.0
  Si  Si2  1  0.21  0.49  0.12  1.0
  Si  Si3  1  0.08  0.89  0.19  1.0
  Si  Si4  1  0.67  0.86  0.44  1.0
  Si  Si5  1  0.66  0.48  0.41  1.0
  Si  Si6  1  0.64  0.98  0.03  1.0
  N  N7  1  0.51  0.97  0.63  1.0
  N  N8  1  0.29  0.5  0.65  1.0
  N  N9  1  0.38  0.12  0.86  1.0
  N  N10  1  0.31  0.28  0.48  1.0
  N  N11  1  0.9  0.26  0.04  1.0
  N  N12  1  0.86  0.09  0.35  1.0
  N  N13  1  0.53  0.24  0.92  1.0
  O  O14  1  0.75  0.71  0.13  1.0
  O  O15  1  0.54  0.21  0.56  1.0

data_BaAlSi5N7O2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   6.82
_cell_length_c   6.88
_cell_angle_alpha   74.48
_cell_angle_beta   69.54
_cell_angle_gamma   69.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlSi5N7O2
_chemical_formula_sum   'Ba1 Al1 Si5 N7 O2'
_cell_volume   199.99
_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  Ba0  1  0.41  0.12  0.32  1.0
  Al  Al1  1  0.7  0.54  0.94  1.0
  Si  Si2  1  0.08  0.89  0.19  1.0
  Si  Si3  1  0.21  0.49  0.12  1.0
  Si  Si4  1  0.64  0.98  0.03  1.0
  Si  Si5  1  0.66  0.48  0.41  1.0
  Si  Si6  1  0.67  0.86  0.44  1.0
  N  N7  1  0.29  0.5  0.65  1.0
  N  N8  1  0.31  0.28  0.48  1.0
  N  N9  1  0.38  0.12  0.86  1.0
  N  N10  1  0.51  0.97  0.63  1.0
  N  N11  1  0.53  0.24  0.92  1.0
  N  N12  1  0.86  0.09  0.35  1.0
  N  N13  1  0.9  0.26  0.04  1.0
  O  O14  1  0.54  0.21  0.56  1.0
  O  O15  1  0.75  0.71  0.13  1.0

Ba Al Si Si Si Si Si N N N N N N N O O
BaAlSi5O2N7 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted single-bond geometry to one Si(3), one Si(5), one N(4), one N(7), and two equivalent N(6) atoms. The Ba(1)-Si(3) bond length is 1.94 Å. The Ba(1)-Si(5) bond length is 2.22 Å. The Ba(1)-N(4) bond length is 1.57 Å. The Ba(1)-N(7) bond length is 2.57 Å. There is one shorter (2.26 Å) and one longer (2.69 Å) Ba(1)-N(6) bond length. Al(1) is bonded in a distorted water-like geometry to one N(5), one N(7), and one O(1) atom. The Al(1)-N(5) bond length is 1.87 Å. The Al(1)-N(7) bond length is 2.51 Å. The Al(1)-O(1) bond length is 2.09 Å. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to one N(7) and one O(1) atom. The Si(1)-N(7) bond length is 2.26 Å. The Si(1)-O(1) bond length is 2.19 Å. In the second Si site, Si(2) is bonded in a distorted single-bond geometry to one N(6) atom. The Si(2)-N(6) bond length is 1.79 Å. In the third Si site, Si(3) is bonded in a 3-coordinate geometry to one Ba(1), one N(1), and one N(6) atom. The Si(3)-N(1) bond length is 1.54 Å. The Si(3)-N(6) bond length is 1.99 Å. In the fourth Si site, Si(4) is bonded in a 3-coordinate geometry to one N(2), one O(1), and one O(2) atom. The Si(4)-N(2) bond length is 1.98 Å. The Si(4)-O(1) bond length is 2.13 Å. The Si(4)-O(2) bond length is 2.01 Å. In the fifth Si site, Si(5) is bonded in a 4-coordinate geometry to one Ba(1), one N(3), one N(7), and one O(1) atom. The Si(5)-N(3) bond length is 1.89 Å. The Si(5)-N(7) bond length is 1.71 Å. The Si(5)-O(1) bond length is 1.75 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Si(3), one N(3), and one O(2) atom. The N(1)-N(3) bond length is 1.88 Å. The N(1)-O(2) bond length is 1.63 Å. In the second N site, N(2) is bonded in a 1-coordinate geometry to one Si(4) and one O(2) atom. The N(2)-O(2) bond length is 2.01 Å. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Si(5), one N(1), one N(7), and one O(2) atom. The N(3)-N(7) bond length is 1.52 Å. The N(3)-O(2) bond length is 1.93 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one Ba(1) and one O(2) atom. The N(4)-O(2) bond length is 1.36 Å. In the fifth N site, N(5) is bonded in a single-bond geometry to one Al(1) atom. In the sixth N site, N(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Si(2), one Si(3), and one O(2) atom. The N(6)-O(2) bond length is 1.85 Å. In the seventh N site, N(7) is bonded in a 5-coordinate geometry to one Ba(1), one Al(1), one Si(1), one Si(5), and one N(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Al(1), one Si(1), one Si(4), and one Si(5) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Si(4), one N(1), one N(2), one N(3), one N(4), and one N(6) atom.