data_[Ba24Ca4I56]
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 [Cmce]
_cell_length_a [24.1897]
_cell_length_b [20.8762]
_cell_length_c [8.4707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba6CaI14]
_chemical_formula_sum '[Ba24 Ca4 I56]'
_cell_volume [4277.6297]
_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  16  0.1494  0.0976  0.6882  1
  Ba  Ba1  8  0.0000  0.1930  0.2396  1
  Ca  Ca2  4  0.0000  0.0000  0.0000  1
  I  I3  16  0.0917  0.0577  0.2290  1
  I  I4  16  0.1010  0.2382  0.5047  1
  I  I5  8  0.0000  0.1222  0.7955  1
  I  I6  8  0.2458  0.0000  0.5000  1
  I  I7  8  0.2500  0.2009  0.7500  1
]