data_[Ba8In4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3412]
_cell_length_b [9.5253]
_cell_length_c [8.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2InBr5]
_chemical_formula_sum '[Ba8 In4 Br20]'
_cell_volume [1178.0694]
_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
[
  Ba  Ba0  8  0.1765  0.5003  0.4786  1
  In  In1  4  0.0050  0.7500  0.9546  1
  Br  Br2  8  0.1132  0.0265  0.8365  1
  Br  Br3  4  0.0008  0.7500  0.5210  1
  Br  Br4  4  0.1904  0.7500  0.1816  1
  Br  Br5  4  0.2140  0.2500  0.1986  1
]