data_[Cs20In20Br60]
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 [I4/m]
_cell_length_a [17.9827]
_cell_length_b [17.9827]
_cell_length_c [11.6494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [CsInBr3]
_chemical_formula_sum '[Cs20 In20 Br60]'
_cell_volume [3767.1356]
_cell_formula_units_Z [20]
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  16  0.1085  0.7873  0.2809  1
  Cs  Cs1  4  0.0000  0.5000  0.2500  1
  In  In2  8  0.0826  0.2513  0.0000  1
  In  In3  8  0.0931  0.3048  0.5000  1
  In  In4  2  0.0000  0.0000  0.0000  1
  In  In5  2  0.0000  0.0000  0.5000  1
  Br  Br6  16  0.0943  0.2987  0.2627  1
  Br  Br7  8  0.0480  0.1600  0.5000  1
  Br  Br8  8  0.0501  0.6486  0.5000  1
  Br  Br9  8  0.0535  0.6388  0.0000  1
  Br  Br10  8  0.0661  0.8633  0.0000  1
  Br  Br11  8  0.2383  0.2561  0.5000  1
  Br  Br12  4  0.0000  0.0000  0.2333  1
]