data_[Cs2As2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8932]
_cell_length_b [8.9706]
_cell_length_c [9.5473]
_cell_angle_alpha [73.4104]
_cell_angle_beta [71.3694]
_cell_angle_gamma [78.5507]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsAsI3]
_chemical_formula_sum '[Cs2 As2 I6]'
_cell_volume [532.3956]
_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  1  0.0927  0.0674  0.7152  1.0
  Cs  Cs1  1  0.5320  0.4521  0.1237  1.0
  As  As2  1  0.8059  0.5906  0.5508  1.0
  As  As3  1  0.8969  0.8680  0.4084  1.0
  I  I4  1  0.1441  0.5105  0.6429  1.0
  I  I5  1  0.1704  0.8533  0.1368  1.0
  I  I6  1  0.5382  0.2797  0.8094  1.0
  I  I7  1  0.5655  0.9499  0.3117  1.0
  I  I8  1  0.6337  0.8106  0.7523  1.0
  I  I9  1  0.9498  0.4101  0.3299  1.0
]