data_[In80Br112]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.8156]
_cell_length_b [18.7814]
_cell_length_c [19.3593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [In5Br7]
_chemical_formula_sum '[In80 Br112]'
_cell_volume [6628.2723]
_cell_formula_units_Z [16]
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
[
  In  In0  4  0.0089  0.2913  0.8447  1
  In  In1  4  0.0449  0.2408  0.6137  1
  In  In2  4  0.0553  0.2587  0.3416  1
  In  In3  4  0.0913  0.2106  0.1105  1
  In  In4  4  0.1036  0.1195  0.3430  1
  In  In5  4  0.1061  0.0464  0.5765  1
  In  In6  4  0.1475  0.3381  0.8409  1
  In  In7  4  0.1669  0.4371  0.2251  1
  In  In8  4  0.1921  0.0795  0.8905  1
  In  In9  4  0.2431  0.4181  0.5607  1
  In  In10  4  0.2788  0.2800  0.0761  1
  In  In11  4  0.2996  0.1947  0.7285  1
  In  In12  4  0.3011  0.0730  0.2255  1
  In  In13  4  0.3222  0.2819  0.3799  1
  In  In14  4  0.3580  0.4128  0.8894  1
  In  In15  4  0.4075  0.0790  0.5651  1
  In  In16  4  0.4351  0.4363  0.2309  1
  In  In17  4  0.4530  0.3363  0.6151  1
  In  In18  4  0.4922  0.0474  0.8773  1
  In  In19  4  0.4973  0.1197  0.1120  1
  Br  Br20  4  0.0318  0.0271  0.4032  1
  Br  Br21  4  0.0677  0.4728  0.5507  1
  Br  Br22  4  0.1035  0.3258  0.0400  1
  Br  Br23  4  0.1101  0.0448  0.2302  1
  Br  Br24  4  0.1112  0.1730  0.7322  1
  Br  Br25  4  0.1421  0.2125  0.5431  1
  Br  Br26  4  0.1571  0.3543  0.3908  1
  Br  Br27  4  0.1738  0.1197  0.0618  1
  Br  Br28  4  0.1916  0.2466  0.2272  1
  Br  Br29  4  0.1921  0.4523  0.9165  1
  Br  Br30  4  0.1925  0.3733  0.7275  1
  Br  Br31  4  0.2365  0.0943  0.4182  1
  Br  Br32  4  0.2551  0.2513  0.9016  1
  Br  Br33  4  0.2765  0.0620  0.6280  1
  Br  Br34  4  0.2783  0.4365  0.1282  1
  Br  Br35  4  0.3229  0.0612  0.8272  1
  Br  Br36  4  0.3237  0.4383  0.3278  1
  Br  Br37  4  0.3443  0.2511  0.5542  1
  Br  Br38  4  0.3632  0.0957  0.0388  1
  Br  Br39  4  0.4092  0.3730  0.7288  1
  Br  Br40  4  0.4099  0.2450  0.2271  1
  Br  Br41  4  0.4108  0.4508  0.5393  1
  Br  Br42  4  0.4250  0.1194  0.3927  1
  Br  Br43  4  0.4429  0.3545  0.0638  1
  Br  Br44  4  0.4577  0.2135  0.9122  1
  Br  Br45  4  0.4886  0.1727  0.7238  1
  Br  Br46  4  0.4914  0.0435  0.2243  1
  Br  Br47  4  0.4973  0.3252  0.4134  1
]