data_[Ba2Ca4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.1989]
_cell_length_b [8.5885]
_cell_length_c [14.2967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaCa2I6]
_chemical_formula_sum '[Ba2 Ca4 I12]'
_cell_volume [835.0315]
_cell_formula_units_Z [2]
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  2  0.0584  0.3298  0.0227  1.0
  Ca  Ca1  2  0.2662  0.2643  0.7497  1.0
  Ca  Ca2  2  0.7679  0.2247  0.2509  1.0
  I  I3  2  0.1376  0.4137  0.2990  1.0
  I  I4  2  0.3900  0.0324  0.1771  1.0
  I  I5  2  0.5095  0.4693  0.6858  1.0
  I  I6  2  0.6326  0.2074  0.9962  1.0
  I  I7  2  0.8999  0.2890  0.4991  1.0
  I  I8  2  0.9904  0.0966  0.8044  1.0
]