data_[Ba8Ca2I20]
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 [I4/m]
_cell_length_a [13.0641]
_cell_length_b [13.0641]
_cell_length_c [8.2655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba4CaI10]
_chemical_formula_sum '[Ba8 Ca2 I20]'
_cell_volume [1410.6777]
_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  8  0.1008  0.7022  0.5000  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  I  I2  16  0.0972  0.1929  0.2409  1
  I  I3  4  0.0000  0.5000  0.2500  1
]