data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97
_cell_length_b   18.33
_cell_length_c   11.07
_cell_angle_alpha   90.0
_cell_angle_beta   121.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaI6
_chemical_formula_sum   'Ba8 Ca4 I24'
_cell_volume   1718.85
_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  0.62  0.75  0.95  1.0
  Ba  Ba1  1  0.58  0.91  0.16  1.0
  Ba  Ba2  1  0.53  0.47  0.64  1.0
  Ba  Ba3  1  0.52  0.63  0.06  1.0
  Ba  Ba4  1  0.6  0.7  0.34  1.0
  Ba  Ba5  1  0.6  0.87  0.77  1.0
  Ba  Ba6  1  0.55  0.42  0.25  1.0
  Ba  Ba7  1  0.5  0.59  0.46  1.0
  Ca  Ca8  1  0.96  0.79  0.49  1.0
  Ca  Ca9  1  0.08  0.63  0.21  1.0
  Ca  Ca10  1  0.04  0.71  0.19  1.0
  Ca  Ca11  1  0.16  0.54  0.92  1.0
  I  I12  1  0.25  0.67  0.25  1.0
  I  I13  1  0.23  0.37  0.5  1.0
  I  I14  1  0.57  0.55  0.66  1.0
  I  I15  1  0.13  0.9  0.71  1.0
  I  I16  1  0.92  0.73  1.0  1.0
  I  I17  1  0.02  0.46  0.51  1.0
  I  I18  1  0.82  0.54  0.2  1.0
  I  I19  1  0.65  0.11  0.95  1.0
  I  I20  1  0.55  0.27  0.16  1.0
  I  I21  1  0.32  0.5  0.96  1.0
  I  I22  1  0.18  0.29  0.6  1.0
  I  I23  1  0.5  0.95  0.95  1.0
  I  I24  1  0.62  0.39  0.45  1.0
  I  I25  1  0.94  0.04  0.8  1.0
  I  I26  1  0.8  0.83  0.45  1.0
  I  I27  1  0.57  0.06  0.25  1.0
  I  I28  1  0.47  0.22  0.45  1.0
  I  I29  1  0.3  0.8  0.2  1.0
  I  I30  1  0.1  0.88  0.9  1.0
  I  I31  1  0.21  0.6  0.41  1.0
  I  I32  1  0.99  0.44  0.7  1.0
  I  I33  1  0.55  0.78  0.75  1.0
  I  I34  1  0.9  0.96  0.9  1.0
  I  I35  1  0.87  0.66  0.15  1.0

data_Ba2CaI6
_symmetry_space_group_name_H-M   P-1
_cell_length_a   9.97
_cell_length_b   10.27
_cell_length_c   18.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.67
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2CaI6
_chemical_formula_sum   'Ba8 Ca4 I24'
_cell_volume   1718.85
_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  0.03  0.56  0.7  1.0
  Ba  Ba1  2  0.18  0.75  0.58  1.0
  Ba  Ba2  2  0.4  0.86  0.47  1.0
  Ba  Ba3  2  0.44  0.96  0.75  1.0
  Ca  Ca4  2  0.01  0.99  0.54  1.0
  Ca  Ca5  2  0.39  0.29  0.63  1.0
  I  I6  2  0.06  0.55  0.61  1.0
  I  I7  2  0.06  0.21  0.44  1.0
  I  I8  2  0.13  0.3  0.2  1.0
  I  I9  2  0.13  0.95  0.5  1.0
  I  I10  2  0.16  0.75  0.94  1.0
  I  I11  2  0.24  1.0  0.37  1.0
  I  I12  2  0.28  0.4  0.12  1.0
  I  I13  2  0.31  0.75  0.78  1.0
  I  I14  2  0.35  0.3  0.29  1.0
  I  I15  2  0.44  0.5  0.73  1.0
  I  I16  2  0.47  0.95  0.11  1.0
  I  I17  2  0.49  0.75  0.33  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ca Ca Ca Ca I I I I I I I I I I I I I I I I I I I I I I I I