data_[Ba8Ca4I24]
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 [C2/c]
_cell_length_a [9.3225]
_cell_length_b [15.9093]
_cell_length_c [10.2052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaI6]
_chemical_formula_sum '[Ba8 Ca4 I24]'
_cell_volume [1511.9158]
_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  8  0.0568  0.3366  0.9872  1.0
  Ca  Ca1  4  0.0000  0.0480  0.7500  1.0
  I  I2  8  0.0650  0.1181  0.0493  1.0
  I  I3  8  0.1769  0.4795  0.6573  1.0
  I  I4  8  0.2239  0.2139  0.7144  1.0
]