data_[Cs1Ag1As1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4644]
_cell_length_b [7.5194]
_cell_length_c [7.9816]
_cell_angle_alpha [102.4778]
_cell_angle_beta [92.8976]
_cell_angle_gamma [108.1820]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsAgAsI6]
_chemical_formula_sum '[Cs1 Ag1 As1 I6]'
_cell_volume [412.1914]
_cell_formula_units_Z [1]
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  0.9127  0.1160  0.9731  1.0
  Ag  Ag1  1  0.6150  0.2618  0.5562  1.0
  As  As2  1  0.3374  0.6574  0.4719  1.0
  I  I3  1  0.0267  0.4358  0.6314  1.0
  I  I4  1  0.0987  0.6809  0.2169  1.0
  I  I5  1  0.3508  0.0068  0.7337  1.0
  I  I6  1  0.4149  0.3366  0.2601  1.0
  I  I7  1  0.5693  0.5875  0.7736  1.0
  I  I8  1  0.6748  0.9173  0.3833  1.0
]