data_[Cs2Pt2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.7053]
_cell_length_b [12.1420]
_cell_length_c [18.7130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsPtI3]
_chemical_formula_sum '[Cs2 Pt2 I6]'
_cell_volume [1750.7310]
_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  0.3377  0.0000  1
  Pt  Pt1  2  0.0000  0.0161  0.0000  1
  I  I2  4  0.2231  0.0517  0.9008  1
  I  I3  2  0.0000  0.8064  0.0000  1
]