data_BaCa2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.06
_cell_length_b   14.06
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2I6
_chemical_formula_sum   'Ba3 Ca6 I18'
_cell_volume   1245.94
_cell_formula_units_Z   3
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  0.12  0.61  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.03  0.06  0.67  1.0
  Ca  Ca3  1  0.43  0.91  0.0  1.0
  Ca  Ca4  1  0.78  0.84  0.64  1.0
  Ca  Ca5  1  0.46  0.27  0.0  1.0
  Ca  Ca6  1  0.44  0.0  0.64  1.0
  Ca  Ca7  1  0.81  0.34  0.64  1.0
  Ca  Ca8  1  0.14  0.0  0.0  1.0
  I  I9  1  0.36  0.51  0.4  1.0
  I  I10  1  0.51  0.61  0.74  1.0
  I  I11  1  0.63  0.45  0.49  1.0
  I  I12  1  0.74  0.01  0.49  1.0
  I  I13  1  0.95  0.22  0.74  1.0
  I  I14  1  0.25  0.9  0.4  1.0
  I  I15  1  0.54  0.53  0.74  1.0
  I  I16  1  0.39  0.67  0.87  1.0
  I  I17  1  0.63  0.91  0.49  1.0
  I  I18  1  0.39  0.94  0.4  1.0
  I  I19  1  0.54  0.57  0.53  1.0
  I  I20  1  0.67  0.73  0.78  1.0
  I  I21  1  0.77  0.17  0.78  1.0
  I  I22  1  0.99  0.96  0.53  1.0
  I  I23  1  0.28  0.28  0.87  1.0
  I  I24  1  0.57  0.65  0.53  1.0
  I  I25  1  0.66  0.27  0.78  1.0
  I  I26  1  0.43  0.24  0.87  1.0

data_BaCa2I6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.27
_cell_length_b   14.06
_cell_length_c   14.06
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2I6
_chemical_formula_sum   'Ba3 Ca6 I18'
_cell_volume   1245.94
_cell_formula_units_Z   3
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  0.0  1.0
  Ba  Ba1  1  0.61  0.0  0.12  1.0
  Ba  Ba2  1  0.67  0.03  0.06  1.0
  Ca  Ca3  1  -0.0  0.46  0.27  1.0
  Ca  Ca4  1  -0.0  0.14  0.0  1.0
  Ca  Ca5  1  -0.0  0.43  0.91  1.0
  Ca  Ca6  1  0.64  0.44  0.0  1.0
  Ca  Ca7  1  0.64  0.78  0.84  1.0
  Ca  Ca8  1  0.64  0.81  0.34  1.0
  I  I9  1  0.4  0.25  0.9  1.0
  I  I10  1  0.4  0.36  0.51  1.0
  I  I11  1  0.4  0.39  0.94  1.0
  I  I12  1  0.49  0.63  0.91  1.0
  I  I13  1  0.49  0.63  0.45  1.0
  I  I14  1  0.49  0.74  0.01  1.0
  I  I15  1  0.53  0.54  0.57  1.0
  I  I16  1  0.53  0.57  0.65  1.0
  I  I17  1  0.53  0.99  0.96  1.0
  I  I18  1  0.74  0.51  0.61  1.0
  I  I19  1  0.74  0.54  0.53  1.0
  I  I20  1  0.74  0.95  0.22  1.0
  I  I21  1  0.78  0.66  0.27  1.0
  I  I22  1  0.78  0.67  0.73  1.0
  I  I23  1  0.78  0.77  0.17  1.0
  I  I24  1  0.87  0.28  0.28  1.0
  I  I25  1  0.87  0.39  0.67  1.0
  I  I26  1  0.87  0.43  0.24  1.0

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