data_[Cs8In12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6396]
_cell_length_b [16.3069]
_cell_length_c [11.3517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2(InBr3)3]
_chemical_formula_sum '[Cs8 In12 Br36]'
_cell_volume [2242.1725]
_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  8  0.0343  0.3408  0.8108  1
  In  In1  8  0.1558  0.0880  0.6824  1
  In  In2  4  0.1532  0.0000  0.3125  1
  Br  Br3  8  0.0105  0.1087  0.8135  1
  Br  Br4  8  0.2357  0.2828  0.1820  1
  Br  Br5  8  0.2422  0.3883  0.4940  1
  Br  Br6  4  0.0000  0.1950  0.5000  1
  Br  Br7  4  0.1394  0.5000  0.1166  1
  Br  Br8  4  0.2325  0.5000  0.8133  1
]