data_[Cs1Ag1I2Br6]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5089]
_cell_length_b [8.5569]
_cell_length_c [8.6469]
_cell_angle_alpha [62.9384]
_cell_angle_beta [66.3409]
_cell_angle_gamma [82.2076]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsAg(IBr3)2]
_chemical_formula_sum '[Cs1 Ag1 I2 Br6]'
_cell_volume [452.4271]
_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  0.9051  0.0673  0.5020  1.0
  Ag  Ag1  1  0.1367  0.8614  0.9896  1.0
  I  I2  1  0.3946  0.2837  0.4390  1.0
  I  I3  1  0.5483  0.7023  0.5641  1.0
  Br  Br4  1  0.1145  0.2102  0.7807  1.0
  Br  Br5  1  0.1614  0.6972  0.7795  1.0
  Br  Br6  1  0.5123  0.8454  0.9863  1.0
  Br  Br7  1  0.5782  0.0957  0.0342  1.0
  Br  Br8  1  0.6737  0.3535  0.0844  1.0
  Br  Br9  1  0.9409  0.6978  0.3627  1.0
]