data_Ba2CaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31
_cell_length_b   8.31
_cell_length_c   24.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaI6
_chemical_formula_sum   'Ba8 Ca4 I24'
_cell_volume   1702.97
_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  0.0  0.16  0.03  1.0
  Ba  Ba1  1  0.0  0.0  0.22  1.0
  Ba  Ba2  1  0.0  0.0  0.42  1.0
  Ba  Ba3  1  0.0  0.16  0.61  1.0
  Ba  Ba4  1  0.16  0.16  0.22  1.0
  Ba  Ba5  1  0.16  0.0  0.03  1.0
  Ba  Ba6  1  0.16  0.0  0.61  1.0
  Ba  Ba7  1  0.16  0.16  0.42  1.0
  Ca  Ca8  1  0.0  0.0  0.0  1.0
  Ca  Ca9  1  0.0  0.16  0.32  1.0
  Ca  Ca10  1  0.16  0.0  0.32  1.0
  Ca  Ca11  1  0.16  0.16  0.0  1.0
  I  I12  1  0.68  0.8  0.37  1.0
  I  I13  1  0.67  0.65  1.0  1.0
  I  I14  1  0.66  0.67  0.64  1.0
  I  I15  1  0.64  0.83  0.27  1.0
  I  I16  1  0.01  0.11  0.13  1.0
  I  I17  1  0.04  0.15  0.51  1.0
  I  I18  1  0.11  0.31  0.51  1.0
  I  I19  1  0.15  0.27  0.13  1.0
  I  I20  1  0.49  0.82  0.64  1.0
  I  I21  1  0.52  0.68  0.27  1.0
  I  I22  1  0.49  0.49  1.0  1.0
  I  I23  1  0.48  0.64  0.37  1.0
  I  I24  1  0.83  0.67  0.37  1.0
  I  I25  1  0.82  0.82  1.0  1.0
  I  I26  1  0.82  0.49  0.64  1.0
  I  I27  1  0.8  0.64  0.27  1.0
  I  I28  1  0.16  0.04  0.13  1.0
  I  I29  1  0.2  0.01  0.51  1.0
  I  I30  1  0.27  0.16  0.51  1.0
  I  I31  1  0.31  0.2  0.13  1.0
  I  I32  1  0.67  0.48  0.27  1.0
  I  I33  1  0.65  0.65  0.64  1.0
  I  I34  1  0.65  0.66  1.0  1.0
  I  I35  1  0.64  0.52  0.37  1.0

data_Ba2CaI6
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.31
_cell_length_b   8.31
_cell_length_c   24.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaI6
_chemical_formula_sum   'Ba8 Ca4 I24'
_cell_volume   1702.97
_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  0.0  0.0  0.22  1.0
  Ba  Ba1  1  0.0  0.0  0.42  1.0
  Ba  Ba2  1  0.0  0.16  0.03  1.0
  Ba  Ba3  1  0.0  0.16  0.61  1.0
  Ba  Ba4  1  0.16  0.0  0.03  1.0
  Ba  Ba5  1  0.16  0.0  0.61  1.0
  Ba  Ba6  1  0.16  0.16  0.22  1.0
  Ba  Ba7  1  0.16  0.16  0.42  1.0
  Ca  Ca8  1  0.0  0.0  0.0  1.0
  Ca  Ca9  1  0.0  0.16  0.32  1.0
  Ca  Ca10  1  0.16  0.0  0.32  1.0
  Ca  Ca11  1  0.16  0.16  0.0  1.0
  I  I12  1  0.01  0.11  0.13  1.0
  I  I13  1  0.04  0.15  0.51  1.0
  I  I14  1  0.11  0.31  0.51  1.0
  I  I15  1  0.15  0.27  0.13  1.0
  I  I16  1  0.16  0.04  0.13  1.0
  I  I17  1  0.2  0.01  0.51  1.0
  I  I18  1  0.27  0.16  0.51  1.0
  I  I19  1  0.31  0.2  0.13  1.0
  I  I20  1  0.48  0.64  0.37  1.0
  I  I21  1  0.49  0.49  1.0  1.0
  I  I22  1  0.49  0.82  0.64  1.0
  I  I23  1  0.52  0.68  0.27  1.0
  I  I24  1  0.64  0.52  0.37  1.0
  I  I25  1  0.64  0.83  0.27  1.0
  I  I26  1  0.65  0.66  1.0  1.0
  I  I27  1  0.65  0.65  0.64  1.0
  I  I28  1  0.66  0.67  0.64  1.0
  I  I29  1  0.67  0.65  1.0  1.0
  I  I30  1  0.67  0.48  0.27  1.0
  I  I31  1  0.68  0.8  0.37  1.0
  I  I32  1  0.8  0.64  0.27  1.0
  I  I33  1  0.82  0.49  0.64  1.0
  I  I34  1  0.82  0.82  1.0  1.0
  I  I35  1  0.83  0.67  0.37  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
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 0 8 o o o 0 11 o o o 1 4 o o o 2 7 o o o 3 6 o o o 5 8 o o o 5 11 o o o 8 25 - - - 9 10 o o o 12 24 o o o 13 34 o o o 13 22 o o o 13 25 o o o 14 33 o o o 14 20 o o o 14 26 o o o 15 21 o o o 16 28 o o o 17 18 o o o 19 31 o o o 20 33 o o o 22 34 o o o 23 35 o o o 25 34 o o o 26 33 o o o 27 32 o o o 29 30 o o o 