data_[I1Br1Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2262]
_cell_length_b [6.6290]
_cell_length_c [8.1115]
_cell_angle_alpha [110.6534]
_cell_angle_beta [94.8078]
_cell_angle_gamma [90.1922]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IBrCl4]
_chemical_formula_sum '[I1 Br1 Cl4]'
_cell_volume [261.8683]
_cell_formula_units_Z [1]
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
[
  I  I0  1  0.3671  0.4657  0.5077  1
  Br  Br1  1  0.8508  0.5392  0.4493  1
  Cl  Cl2  1  0.0447  0.1741  0.8077  1
  Cl  Cl3  1  0.2261  0.6904  0.0719  1
  Cl  Cl4  1  0.2941  0.0027  0.2447  1
  Cl  Cl5  1  0.7094  0.1245  0.8913  1
]