data_[Cs2Ti2Ag2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ti  1.5400  1.4000  0.8517
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.4767]
_cell_length_b [14.3392]
_cell_length_c [8.2325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsTiAgI6]
_chemical_formula_sum '[Cs2 Ti2 Ag2 I12]'
_cell_volume [878.0967]
_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  0.0000  0.0191  0.0000  1.0
  Ti  Ti1  2  0.0000  0.3424  0.5000  1.0
  Ag  Ag2  2  0.0000  0.6456  0.5000  1.0
  I  I3  4  0.1577  0.4784  0.3305  1.0
  I  I4  4  0.1841  0.2026  0.3208  1.0
  I  I5  4  0.2279  0.8154  0.2628  1.0
]