data_[Ba2In4Br16]
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 [C2/m]
_cell_length_a [14.5799]
_cell_length_b [9.4006]
_cell_length_c [7.5382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(InBr4)2]
_chemical_formula_sum '[Ba2 In4 Br16]'
_cell_volume [1005.4845]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  In  In1  4  0.2058  0.0000  0.6789  1.0
  Br  Br2  8  0.1142  0.2106  0.7717  1.0
  Br  Br3  4  0.1209  0.5000  0.1817  1.0
  Br  Br4  4  0.1900  0.0000  0.3308  1.0
]