data_BaYBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.54
_cell_length_b   9.87
_cell_length_c   21.38
_cell_angle_alpha   90.0
_cell_angle_beta   132.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYBr5
_chemical_formula_sum   'Ba8 Y8 Br40'
_cell_volume   2273.97
_cell_formula_units_Z   8
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  0.89  0.45  0.76  1.0
  Ba  Ba1  1  0.48  0.61  0.41  1.0
  Ba  Ba2  1  0.52  0.55  0.35  1.0
  Ba  Ba3  1  0.47  0.39  0.16  1.0
  Ba  Ba4  1  0.71  0.49  0.68  1.0
  Ba  Ba5  1  0.66  0.33  0.49  1.0
  Ba  Ba6  1  0.7  0.26  0.43  1.0
  Ba  Ba7  1  0.29  0.43  0.09  1.0
  Y  Y8  1  0.31  0.41  0.13  1.0
  Y  Y9  1  0.13  0.53  0.83  1.0
  Y  Y10  1  0.04  0.48  0.79  1.0
  Y  Y11  1  0.87  0.59  0.93  1.0
  Y  Y12  1  0.31  0.29  0.91  1.0
  Y  Y13  1  0.14  0.4  0.05  1.0
  Y  Y14  1  0.05  0.35  0.01  1.0
  Y  Y15  1  0.86  0.46  0.71  1.0
  Br  Br16  1  0.37  0.61  0.71  1.0
  Br  Br17  1  0.72  0.16  0.62  1.0
  Br  Br18  1  0.74  0.65  0.45  1.0
  Br  Br19  1  0.14  0.67  0.8  1.0
  Br  Br20  1  0.1  0.67  0.2  1.0
  Br  Br21  1  0.02  0.31  0.45  1.0
  Br  Br22  1  0.22  0.13  0.49  1.0
  Br  Br23  1  0.75  0.55  0.95  1.0
  Br  Br24  1  0.61  0.62  0.99  1.0
  Br  Br25  1  0.79  0.45  0.38  1.0
  Br  Br26  1  0.13  0.2  0.43  1.0
  Br  Br27  1  0.2  0.51  0.39  1.0
  Br  Br28  1  0.38  0.68  0.78  1.0
  Br  Br29  1  0.25  0.62  0.82  1.0
  Br  Br30  1  0.22  0.74  0.12  1.0
  Br  Br31  1  0.62  0.71  0.47  1.0
  Br  Br32  1  0.98  0.25  0.31  1.0
  Br  Br33  1  0.9  0.61  0.57  1.0
  Br  Br34  1  0.99  0.55  0.21  1.0
  Br  Br35  1  0.64  0.22  0.3  1.0
  Br  Br36  1  0.54  0.65  0.54  1.0
  Br  Br37  1  0.19  0.33  0.63  1.0
  Br  Br38  1  0.27  0.27  0.28  1.0
  Br  Br39  1  0.2  0.62  0.53  1.0
  Br  Br40  1  0.56  0.16  0.37  1.0
  Br  Br41  1  0.96  0.14  0.72  1.0
  Br  Br42  1  0.93  0.26  0.03  1.0
  Br  Br43  1  0.79  0.19  0.06  1.0
  Br  Br44  1  0.97  0.36  0.46  1.0
  Br  Br45  1  0.04  0.68  0.41  1.0
  Br  Br46  1  0.38  0.42  0.46  1.0
  Br  Br47  1  0.56  0.25  0.86  1.0
  Br  Br48  1  0.43  0.32  0.9  1.0
  Br  Br49  1  0.95  0.74  0.35  1.0
  Br  Br50  1  0.15  0.56  0.39  1.0
  Br  Br51  1  0.08  0.2  0.64  1.0
  Br  Br52  1  0.04  0.2  0.04  1.0
  Br  Br53  1  0.44  0.22  0.39  1.0
  Br  Br54  1  0.46  0.72  0.22  1.0
  Br  Br55  1  0.81  0.26  0.13  1.0

data_BaYBr5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.87
_cell_length_b   14.54
_cell_length_c   15.85
_cell_angle_alpha   90.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaYBr5
_chemical_formula_sum   'Ba8 Y8 Br40'
_cell_volume   2273.97
_cell_formula_units_Z   8
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  0.01  0.54  0.34  1.0
  Ba  Ba1  2  0.05  0.64  0.26  1.0
  Ba  Ba2  2  0.11  0.5  0.93  1.0
  Ba  Ba3  2  0.17  0.6  0.99  1.0
  Y  Y4  2  0.02  0.52  0.29  1.0
  Y  Y5  2  0.04  0.42  0.37  1.0
  Y  Y6  2  0.09  0.37  0.41  1.0
  Y  Y7  2  0.15  0.73  0.51  1.0
  Br  Br8  2  0.01  0.25  0.96  1.0
  Br  Br9  2  0.08  0.85  0.96  1.0
  Br  Br10  2  0.11  0.89  0.79  1.0
  Br  Br11  2  0.12  0.87  0.53  1.0
  Br  Br12  2  0.12  0.9  0.97  1.0
  Br  Br13  2  0.17  0.33  0.14  1.0
  Br  Br14  2  0.17  0.01  0.29  1.0
  Br  Br15  2  0.18  0.23  0.4  1.0
  Br  Br16  2  0.18  0.04  0.56  1.0
  Br  Br17  2  0.19  0.99  0.11  1.0
  Br  Br18  2  0.21  0.38  0.03  1.0
  Br  Br19  2  0.22  0.67  0.12  1.0
  Br  Br20  2  0.23  0.77  0.78  1.0
  Br  Br21  2  0.24  0.33  0.38  1.0
  Br  Br22  2  0.24  0.03  0.99  1.0
  Br  Br23  2  0.25  0.06  0.36  1.0
  Br  Br24  2  0.28  0.52  0.05  1.0
  Br  Br25  2  0.28  0.43  0.8  1.0
  Br  Br26  2  0.3  0.57  0.7  1.0
  Br  Br27  2  0.3  0.07  0.93  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Y Y Y Y Y Y Y Y Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
Ba Ba Ba Ba Ba Ba Ba Ba Y Y Y Y Y Y Y Y Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 15 o o o 0 4 o o o 1 2 o o o 1 31 o o o 1 36 o o o 2 54 o o o 3 8 o o o 3 7 o o o 3 35 o o o 4 15 o o o 4 36 o o o 5 6 o o o 5 17 o o o 6 40 o o o 6 35 o o o 7 8 o o o 9 10 o o o 9 19 o o o 11 23 o o o 12 48 o o o 13 14 o o o 14 52 o o o 16 28 o o o 17 41 o o o 18 31 o o o 18 33 o o o 19 29 o o o 20 34 - o o 21 44 - o o 22 26 o o o 23 24 o o o 25 44 o o o 25 35 o o o 26 32 - o o 27 50 o o o 27 46 o o o 30 54 o o o 31 36 o o o 35 40 o o o 36 46 o o o 37 51 o o o 38 53 o o o 39 45 o o o 40 53 o o o 42 52 + o o 43 55 o o o 45 49 - o o 47 48 o o o 