data_BaYI5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   14.58
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   94.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYI5
_chemical_formula_sum   'Ba4 Y4 I20'
_cell_volume   1314.32
_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  0.28  0.63  0.96  1.0
  Ba  Ba1  1  0.94  0.5  0.09  1.0
  Ba  Ba2  1  0.31  0.79  0.89  1.0
  Ba  Ba3  1  0.98  0.92  0.03  1.0
  Y  Y4  1  0.63  0.09  0.45  1.0
  Y  Y5  1  0.32  0.39  0.6  1.0
  Y  Y6  1  0.94  0.68  0.39  1.0
  Y  Y7  1  0.63  0.8  0.54  1.0
  I  I8  1  0.43  0.06  0.73  1.0
  I  I9  1  0.45  0.28  0.2  1.0
  I  I10  1  0.49  0.06  0.37  1.0
  I  I11  1  0.38  0.59  0.45  1.0
  I  I12  1  0.55  0.34  0.24  1.0
  I  I13  1  0.68  0.28  0.14  1.0
  I  I14  1  0.74  0.36  0.49  1.0
  I  I15  1  0.43  0.73  0.16  1.0
  I  I16  1  0.66  0.56  0.9  1.0
  I  I17  1  0.43  0.62  0.51  1.0
  I  I18  1  0.83  0.33  0.48  1.0
  I  I19  1  0.6  0.85  0.08  1.0
  I  I20  1  0.83  0.43  0.83  1.0
  I  I21  1  0.51  0.07  0.5  1.0
  I  I22  1  0.58  0.57  0.85  1.0
  I  I23  1  0.71  0.63  0.75  1.0
  I  I24  1  0.87  0.3  0.53  1.0
  I  I25  1  0.77  0.35  0.62  1.0
  I  I26  1  0.8  0.58  0.79  1.0
  I  I27  1  0.83  0.77  0.26  1.0

data_BaYI5
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.2
_cell_length_b   11.03
_cell_length_c   14.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYI5
_chemical_formula_sum   'Ba4 Y4 I20'
_cell_volume   1314.32
_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  0.02  0.97  0.08  1.0
  Ba  Ba1  1  0.06  0.91  0.5  1.0
  Ba  Ba2  1  0.69  0.11  0.21  1.0
  Ba  Ba3  1  0.72  0.04  0.37  1.0
  Y  Y4  1  0.06  0.61  0.32  1.0
  Y  Y5  1  0.37  0.46  0.2  1.0
  Y  Y6  1  0.37  0.55  0.91  1.0
  Y  Y7  1  0.68  0.4  0.61  1.0
  I  I8  1  0.13  0.47  0.7  1.0
  I  I9  1  0.17  0.52  0.67  1.0
  I  I10  1  0.17  0.17  0.57  1.0
  I  I11  1  0.17  0.74  0.23  1.0
  I  I12  1  0.2  0.21  0.42  1.0
  I  I13  1  0.23  0.38  0.65  1.0
  I  I14  1  0.26  0.51  0.64  1.0
  I  I15  1  0.29  0.25  0.37  1.0
  I  I16  1  0.32  0.86  0.72  1.0
  I  I17  1  0.34  0.1  0.44  1.0
  I  I18  1  0.4  0.92  0.15  1.0
  I  I19  1  0.42  0.15  0.43  1.0
  I  I20  1  0.45  0.76  0.66  1.0
  I  I21  1  0.49  0.5  0.93  1.0
  I  I22  1  0.51  0.63  0.94  1.0
  I  I23  1  0.55  0.8  0.72  1.0
  I  I24  1  0.57  0.27  0.94  1.0
  I  I25  1  0.57  0.84  0.27  1.0
  I  I26  1  0.57  0.49  0.38  1.0
  I  I27  1  0.62  0.55  0.41  1.0

Ba Ba Ba Ba Y Y Y Y I I I I I I I I I I I I I I I I I I I I