data_[Ba10Ca4I24]
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/m]
_cell_length_a [19.2038]
_cell_length_b [9.3641]
_cell_length_c [10.6833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5Ca2I12]
_chemical_formula_sum '[Ba10 Ca4 I24]'
_cell_volume [1856.0499]
_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  4  0.1980  0.5000  0.8237  1.0
  Ba  Ba1  4  0.2072  0.5000  0.3827  1.0
  Ba  Ba2  2  0.0000  0.0000  0.5000  1.0
  Ca  Ca3  4  0.0000  0.2585  0.0000  1.0
  I  I4  8  0.1427  0.2447  0.5699  1.0
  I  I5  8  0.1686  0.2727  0.0947  1.0
  I  I6  4  0.0019  0.5000  0.7901  1.0
  I  I7  4  0.0168  0.0000  0.8228  1.0
]