data_[Cs2Ca2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7983]
_cell_length_b [8.5471]
_cell_length_c [8.6107]
_cell_angle_alpha [60.4057]
_cell_angle_beta [80.7850]
_cell_angle_gamma [89.8641]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsCaI3]
_chemical_formula_sum '[Cs2 Ca2 I6]'
_cell_volume [490.6453]
_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
[
  Cs  Cs0  2  0.2293  0.6654  0.6667  1
  Ca  Ca1  1  0.0000  0.0000  0.0000  1
  Ca  Ca2  1  0.5000  0.0000  0.0000  1
  I  I3  2  0.2141  0.1399  0.1943  1
  I  I4  2  0.2224  0.6669  0.1459  1
  I  I5  2  0.3114  0.1903  0.6661  1
]