data_[Al8In16Br40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.0656]
_cell_length_b [9.8929]
_cell_length_c [15.0880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlIn2Br5]
_chemical_formula_sum '[Al8 In16 Br40]'
_cell_volume [2559.5325]
_cell_formula_units_Z [8]
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
[
  Al  Al0  8  0.1709  0.0806  0.3232  1
  In  In1  8  0.0376  0.2916  0.4528  1
  In  In2  8  0.1318  0.3295  0.8203  1
  Br  Br3  8  0.0161  0.4027  0.8934  1
  Br  Br4  8  0.0835  0.0372  0.6732  1
  Br  Br5  8  0.1252  0.3032  0.3022  1
  Br  Br6  8  0.1725  0.0179  0.9642  1
  Br  Br7  8  0.2052  0.4258  0.6539  1
]