data_[Ag4I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9323]
_cell_length_b [7.6564]
_cell_length_c [12.4032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgIBr3]
_chemical_formula_sum '[Ag4 I4 Br12]'
_cell_volume [756.6327]
_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
[
  Ag  Ag0  4  0.1139  0.7113  0.0486  1.0
  I  I1  4  0.3987  0.1279  0.3644  1.0
  Br  Br2  4  0.1177  0.5666  0.7275  1.0
  Br  Br3  4  0.2075  0.1277  0.6135  1.0
  Br  Br4  4  0.3411  0.6472  0.5248  1.0
]