data_[Ba6Ca2I16]
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 [Cm]
_cell_length_a [12.7445]
_cell_length_b [10.7135]
_cell_length_c [9.9269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba3CaI8]
_chemical_formula_sum '[Ba6 Ca2 I16]'
_cell_volume [1154.0173]
_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  0.4555  0.2592  0.4808  1.0
  Ba  Ba1  2  0.4909  0.0000  0.9790  1.0
  Ca  Ca2  2  0.0445  0.0000  0.0865  1.0
  I  I3  4  0.1303  0.2599  0.2971  1.0
  I  I4  4  0.4271  0.3030  0.8140  1.0
  I  I5  2  0.0879  0.5000  0.7055  1.0
  I  I6  2  0.1674  0.0000  0.6716  1.0
  I  I7  2  0.3265  0.0000  0.1923  1.0
  I  I8  2  0.3413  0.5000  0.1855  1.0
]