data_BaAlSi4N5O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   7.47
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   135.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlSi4N5O3
_chemical_formula_sum   'Ba2 Al2 Si8 N10 O6'
_cell_volume   370.7
_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  0.43  0.12  1.0
  Ba  Ba1  1  0.83  0.57  0.85  1.0
  Al  Al2  1  0.83  0.4  0.29  1.0
  Al  Al3  1  0.83  0.6  0.02  1.0
  Si  Si4  1  0.83  0.79  0.12  1.0
  Si  Si5  1  0.83  0.21  0.85  1.0
  Si  Si6  1  0.24  0.62  0.2  1.0
  Si  Si7  1  0.42  0.62  0.2  1.0
  Si  Si8  1  0.42  0.38  0.93  1.0
  Si  Si9  1  0.24  0.38  0.93  1.0
  Si  Si10  1  0.83  0.92  0.29  1.0
  Si  Si11  1  0.83  0.08  0.02  1.0
  N  N12  1  0.83  0.26  0.74  1.0
  N  N13  1  0.83  0.74  0.47  1.0
  N  N14  1  0.83  0.14  0.29  1.0
  N  N15  1  0.83  0.86  0.02  1.0
  N  N16  1  0.83  0.11  0.32  1.0
  N  N17  1  0.83  0.89  0.05  1.0
  N  N18  1  0.26  0.91  0.79  1.0
  N  N19  1  0.41  0.91  0.79  1.0
  N  N20  1  0.41  0.09  0.52  1.0
  N  N21  1  0.26  0.09  0.52  1.0
  O  O22  1  0.24  0.27  0.38  1.0
  O  O23  1  0.43  0.27  0.38  1.0
  O  O24  1  0.43  0.73  0.11  1.0
  O  O25  1  0.24  0.73  0.11  1.0
  O  O26  1  0.83  0.39  0.75  1.0
  O  O27  1  0.83  0.61  0.48  1.0

data_BaAlSi4N5O3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   7.47
_cell_length_c   9.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlSi4N5O3
_chemical_formula_sum   'Ba2 Al2 Si8 N10 O6'
_cell_volume   370.7
_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  0.43  0.27  0.85  1.0
  Ba  Ba1  1  0.57  0.4  0.12  1.0
  Al  Al2  1  0.4  0.23  0.02  1.0
  Al  Al3  1  0.6  0.44  0.29  1.0
  Si  Si4  1  0.08  0.91  0.29  1.0
  Si  Si5  1  0.21  0.05  0.12  1.0
  Si  Si6  1  0.38  0.63  0.2  1.0
  Si  Si7  1  0.38  0.81  0.2  1.0
  Si  Si8  1  0.62  0.04  0.93  1.0
  Si  Si9  1  0.62  0.86  0.93  1.0
  Si  Si10  1  0.79  0.62  0.85  1.0
  Si  Si11  1  0.92  0.75  0.02  1.0
  N  N12  1  0.09  0.35  0.79  1.0
  N  N13  1  0.09  0.5  0.79  1.0
  N  N14  1  0.11  0.94  0.05  1.0
  N  N15  1  0.14  0.97  0.02  1.0
  N  N16  1  0.26  0.1  0.47  1.0
  N  N17  1  0.74  0.57  0.74  1.0
  N  N18  1  0.86  0.7  0.29  1.0
  N  N19  1  0.89  0.73  0.32  1.0
  N  N20  1  0.91  0.17  0.52  1.0
  N  N21  1  0.91  0.32  0.52  1.0
  O  O22  1  0.27  0.5  0.11  1.0
  O  O23  1  0.27  0.7  0.11  1.0
  O  O24  1  0.39  0.22  0.48  1.0
  O  O25  1  0.61  0.44  0.75  1.0
  O  O26  1  0.73  0.16  0.38  1.0
  O  O27  1  0.73  0.97  0.38  1.0

Ba Ba Al Al Si Si Si Si Si Si Si Si N N N N N N N N N N O O O O O O
Ba Ba Al Al Si Si Si Si Si Si Si Si N N N N N N N N N N O O O O O O 0 3 o o o 0 2 o o o 1 3 o o + 1 26 o o o 2 14 o o o 3 15 o o o 3 4 o o o 4 17 o o o 4 15 o o o 5 12 o o o 6 25 o o o 6 24 o o o 6 7 o o o 7 24 o o o 8 9 o o o 10 14 o + o 10 16 o + o 11 15 o - o 11 17 o - o 12 26 o o o 13 27 o o o 14 16 o o o 15 17 o o o 18 19 o o o 20 21 o o o 21 23 o o o 22 23 o o o 24 25 o o o 