data_Ba2YBr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.06
_cell_length_b   12.06
_cell_length_c   12.26
_cell_angle_alpha   114.36
_cell_angle_beta   114.36
_cell_angle_gamma   68.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YBr7
_chemical_formula_sum   'Ba8 Y4 Br28'
_cell_volume   1440.81
_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  0.43  0.63  0.23  1.0
  Ba  Ba1  1  0.42  0.21  0.28  1.0
  Ba  Ba2  1  0.49  0.79  0.97  1.0
  Ba  Ba3  1  0.25  0.63  0.7  1.0
  Ba  Ba4  1  0.49  0.37  0.92  1.0
  Ba  Ba5  1  0.26  0.21  0.65  1.0
  Ba  Ba6  1  0.33  0.79  0.34  1.0
  Ba  Ba7  1  0.32  0.37  0.39  1.0
  Y  Y8  1  0.41  0.82  0.76  1.0
  Y  Y9  1  0.27  0.82  0.17  1.0
  Y  Y10  1  0.48  0.18  0.45  1.0
  Y  Y11  1  0.34  0.18  0.86  1.0
  Br  Br12  1  0.22  0.24  0.24  1.0
  Br  Br13  1  0.61  0.37  0.44  1.0
  Br  Br14  1  0.28  0.35  0.74  1.0
  Br  Br15  1  0.8  0.11  0.73  1.0
  Br  Br16  1  0.84  0.95  0.51  1.0
  Br  Br17  1  0.21  0.65  0.05  1.0
  Br  Br18  1  0.73  0.89  0.04  1.0
  Br  Br19  1  0.84  0.95  0.42  1.0
  Br  Br20  1  0.7  0.95  0.78  1.0
  Br  Br21  1  0.15  0.76  0.55  1.0
  Br  Br22  1  0.77  0.05  0.47  1.0
  Br  Br23  1  0.21  0.86  0.92  1.0
  Br  Br24  1  0.21  0.37  0.87  1.0
  Br  Br25  1  0.27  0.14  0.61  1.0
  Br  Br26  1  0.47  0.86  0.01  1.0
  Br  Br27  1  0.54  0.63  0.75  1.0
  Br  Br28  1  0.54  0.14  0.7  1.0
  Br  Br29  1  0.98  0.95  0.15  1.0
  Br  Br30  1  0.6  0.24  0.07  1.0
  Br  Br31  1  0.04  0.05  0.84  1.0
  Br  Br32  1  0.91  0.05  0.2  1.0
  Br  Br33  1  0.02  0.11  0.58  1.0
  Br  Br34  1  0.53  0.35  0.57  1.0
  Br  Br35  1  0.91  0.05  0.11  1.0
  Br  Br36  1  0.95  0.89  0.89  1.0
  Br  Br37  1  0.46  0.65  0.88  1.0
  Br  Br38  1  0.14  0.63  0.18  1.0
  Br  Br39  1  0.53  0.76  0.38  1.0

data_Ba2YBr7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   12.06
_cell_length_b   12.06
_cell_length_c   12.26
_cell_angle_alpha   65.64
_cell_angle_beta   65.64
_cell_angle_gamma   68.94
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2YBr7
_chemical_formula_sum   'Ba8 Y4 Br28'
_cell_volume   1440.81
_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  0.38  0.63  0.61  1.0
  Ba  Ba1  2  0.38  0.21  0.66  1.0
  Ba  Ba2  2  0.45  0.37  0.92  1.0
  Ba  Ba3  2  0.45  0.79  0.97  1.0
  Y  Y4  2  0.4  0.82  0.14  1.0
  Y  Y5  2  0.47  0.18  0.45  1.0
  Br  Br6  2  0.03  0.05  0.11  1.0
  Br  Br7  2  0.04  0.05  0.2  1.0
  Br  Br8  2  0.08  0.89  0.42  1.0
  Br  Br9  2  0.1  0.95  0.16  1.0
  Br  Br10  2  0.14  0.11  0.73  1.0
  Br  Br11  2  0.17  0.05  0.47  1.0
  Br  Br12  2  0.27  0.63  0.13  1.0
  Br  Br13  2  0.28  0.76  0.76  1.0
  Br  Br14  2  0.33  0.37  0.44  1.0
  Br  Br15  2  0.33  0.86  0.39  1.0
  Br  Br16  2  0.34  0.65  0.26  1.0
  Br  Br17  2  0.35  0.24  0.07  1.0
  Br  Br18  2  0.4  0.14  0.7  1.0
  Br  Br19  2  0.41  0.35  0.57  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
Ba2YBr7 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Ba2YBr7 cluster. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Br(1), one Br(2), and one Br(6) atom. The Ba(1)-Br(1) bond length is 2.13 Å. The Ba(1)-Br(2) bond length is 3.24 Å. The Ba(1)-Br(6) bond length is 2.60 Å. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Y(2), one Br(1), and one Br(2) atom. The Ba(2)-Y(2) bond length is 2.06 Å. The Ba(2)-Br(1) bond length is 2.19 Å. The Ba(2)-Br(2) bond length is 3.01 Å. In the third Ba site, Ba(3) is bonded in a distorted single-bond geometry to one Br(14), one Br(3), and one Br(7) atom. The Ba(3)-Br(14) bond length is 0.75 Å. The Ba(3)-Br(3) bond length is 1.67 Å. The Ba(3)-Br(7) bond length is 3.17 Å. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one Br(10), one Br(12), and one Br(3) atom. The Ba(4)-Br(10) bond length is 2.56 Å. The Ba(4)-Br(12) bond length is 3.05 Å. The Ba(4)-Br(3) bond length is 2.60 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted single-bond geometry to one Br(10) and one Br(13) atom. The Y(1)-Br(10) bond length is 3.21 Å. The Y(1)-Br(13) bond length is 2.21 Å. In the second Y site, Y(2) is bonded in a 1-coordinate geometry to one Ba(2), one Br(11), one Br(12), and one Br(6) atom. The Y(2)-Br(11) bond length is 3.29 Å. The Y(2)-Br(12) bond length is 3.02 Å. The Y(2)-Br(6) bond length is 2.07 Å. There are fourteen inequivalent Br sites. In the first Br site, Br(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(2) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Br(6) atom. The Br(2)-Br(6) bond length is 2.23 Å. In the third Br site, Br(3) is bonded in a 2-coordinate geometry to one Ba(3) and one Ba(4) atom. In the fourth Br site, Br(4) is bonded in a 5-coordinate geometry to one Br(11), one Br(12), one Br(5), and two equivalent Br(9) atoms. The Br(4)-Br(11) bond length is 2.84 Å. The Br(4)-Br(12) bond length is 2.87 Å. The Br(4)-Br(5) bond length is 2.73 Å. There is one shorter (2.66 Å) and one longer (2.97 Å) Br(4)-Br(9) bond length. In the fifth Br site, Br(5) is bonded in a 2-coordinate geometry to one Br(11), one Br(4), and one Br(8) atom. The Br(5)-Br(11) bond length is 1.32 Å. The Br(5)-Br(8) bond length is 1.11 Å. In the sixth Br site, Br(6) is bonded in a 1-coordinate geometry to one Ba(1), one Y(2), and one Br(2) atom. In the seventh Br site, Br(7) is bonded in a 1-coordinate geometry to one Ba(3) atom. In the eighth Br site, Br(8) is bonded in a 2-coordinate geometry to one Br(11) and one Br(5) atom. The Br(8)-Br(11) bond length is 1.29 Å. In the ninth Br site, Br(9) is bonded in a 3-coordinate geometry to one Br(12) and two equivalent Br(4) atoms. The Br(9)-Br(12) bond length is 2.73 Å. In the tenth Br site, Br(10) is bonded in a 2-coordinate geometry to one Ba(4) and one Y(1) atom. In the eleventh Br site, Br(11) is bonded in a 3-coordinate geometry to one Y(2), one Br(4), one Br(5), and one Br(8) atom. In the twelfth Br site, Br(12) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Y(2), one Br(4), and one Br(9) atom. In the thirteenth Br site, Br(13) is bonded in a single-bond geometry to one Y(1) atom. In the fourteenth Br site, Br(14) is bonded in a single-bond geometry to one Ba(3) atom.