data_Ba2YBr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   16.6
_cell_length_c   11.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YBr7
_chemical_formula_sum   'Ba8 Y4 Br28'
_cell_volume   1369.33
_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  0.95  0.94  0.54  1.0
  Ba  Ba1  1  0.94  0.3  0.98  1.0
  Ba  Ba2  1  0.32  0.61  0.65  1.0
  Ba  Ba3  1  0.31  0.64  0.09  1.0
  Ba  Ba4  1  0.88  0.96  0.17  1.0
  Ba  Ba5  1  0.87  1.0  0.61  1.0
  Ba  Ba6  1  0.25  0.3  0.28  1.0
  Ba  Ba7  1  0.24  0.66  0.72  1.0
  Y  Y8  1  0.55  0.11  0.46  1.0
  Y  Y9  1  0.7  0.41  0.17  1.0
  Y  Y10  1  0.49  0.19  0.09  1.0
  Y  Y11  1  0.63  0.49  0.81  1.0
  Br  Br12  1  0.17  0.29  0.32  1.0
  Br  Br13  1  0.0  0.03  0.79  1.0
  Br  Br14  1  0.73  0.05  0.95  1.0
  Br  Br15  1  0.35  0.16  0.38  1.0
  Br  Br16  1  0.57  0.29  0.24  1.0
  Br  Br17  1  0.98  0.55  0.32  1.0
  Br  Br18  1  0.15  0.93  0.4  1.0
  Br  Br19  1  0.1  0.63  0.23  1.0
  Br  Br20  1  0.28  0.85  0.31  1.0
  Br  Br21  1  0.69  0.59  0.39  1.0
  Br  Br22  1  0.91  0.46  0.25  1.0
  Br  Br23  1  0.52  0.75  0.69  1.0
  Br  Br24  1  0.25  0.73  0.85  1.0
  Br  Br25  1  0.09  0.98  0.31  1.0
  Br  Br26  1  0.1  0.62  0.95  1.0
  Br  Br27  1  0.93  0.88  0.42  1.0
  Br  Br28  1  0.67  0.86  0.58  1.0
  Br  Br29  1  0.28  0.14  0.01  1.0
  Br  Br30  1  0.5  0.01  0.87  1.0
  Br  Br31  1  0.91  0.76  0.95  1.0
  Br  Br32  1  0.09  0.98  0.03  1.0
  Br  Br33  1  0.04  0.67  0.87  1.0
  Br  Br34  1  0.21  0.06  0.94  1.0
  Br  Br35  1  0.62  0.31  0.03  1.0
  Br  Br36  1  0.84  0.44  0.89  1.0
  Br  Br37  1  0.45  0.56  0.32  1.0
  Br  Br38  1  0.19  0.58  0.48  1.0
  Br  Br39  1  0.02  0.32  0.94  1.0

data_Ba2YBr7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.32
_cell_length_b   11.26
_cell_length_c   16.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.68
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2YBr7
_chemical_formula_sum   'Ba8 Y4 Br28'
_cell_volume   1369.33
_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  0.28  0.98  0.2  1.0
  Ba  Ba1  2  0.29  0.54  0.16  1.0
  Ba  Ba2  2  0.35  0.35  0.5  1.0
  Ba  Ba3  2  0.36  0.91  0.14  1.0
  Y  Y4  2  0.04  0.17  0.69  1.0
  Y  Y5  2  0.11  0.54  0.61  1.0
  Br  Br6  2  0.03  0.39  0.51  1.0
  Br  Br7  2  0.07  0.95  0.06  1.0
  Br  Br8  2  0.1  0.76  0.79  1.0
  Br  Br9  2  0.14  0.31  0.25  1.0
  Br  Br10  2  0.25  0.25  0.64  1.0
  Br  Br11  2  0.31  0.62  0.66  1.0
  Br  Br12  2  0.31  0.32  0.95  1.0
  Br  Br13  2  0.34  0.79  0.08  1.0
  Br  Br14  2  0.38  0.69  0.74  1.0
  Br  Br15  2  0.41  0.15  0.23  1.0
  Br  Br16  2  0.43  0.31  0.52  1.0
  Br  Br17  2  0.44  0.23  0.87  1.0
  Br  Br18  2  0.49  0.4  0.17  1.0
  Br  Br19  2  0.49  0.68  0.18  1.0

Ba Ba Ba Ba Ba Ba Ba Ba 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
Ba Ba Ba Ba Ba Ba Ba Ba 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 0 5 o o o 0 27 o o o 0 28 o o o 1 39 + o o 1 35 o o + 2 7 o o o 2 23 o o o 2 38 o o o 3 26 o o - 3 19 o o o 4 32 + o o 4 25 + o o 5 13 + + o 5 28 o o o 6 12 o o o 6 16 o o o 7 23 o o o 7 24 o o o 8 15 o o o 9 35 o o o 9 16 o o o 9 22 o o o 10 29 o o o 10 35 o o o 10 16 o o o 11 36 o o o 13 14 - o o 13 34 o o o 14 30 o o o 16 35 o o o 17 22 o o o 17 19 + o o 17 21 o o o 17 38 + o o 18 25 o o o 18 20 o o o 18 27 - o o 21 37 o o o 23 24 o o o 23 28 o o o 24 33 o o o 26 33 o o o 27 28 o o o 29 34 o o - 30 34 o o o 31 33 + o o 32 34 o + - 37 38 o o o 