data_[Cs4As4I12]
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 [P2_1/c]
_cell_length_a [9.4836]
_cell_length_b [10.5258]
_cell_length_c [10.8495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsAsI3]
_chemical_formula_sum '[Cs4 As4 I12]'
_cell_volume [1064.9055]
_cell_formula_units_Z [4]
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  4  0.0559  0.0191  0.7566  1.0
  As  As1  4  0.4996  0.5893  0.0755  1.0
  I  I2  4  0.1089  0.7444  0.5092  1.0
  I  I3  4  0.2542  0.1810  0.4719  1.0
  I  I4  4  0.3923  0.5554  0.7329  1.0
]