data_[Ir1S2Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9852]
_cell_length_b [8.3450]
_cell_length_c [8.5145]
_cell_angle_alpha [116.6910]
_cell_angle_beta [95.8000]
_cell_angle_gamma [96.5832]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [IrS2Br5]
_chemical_formula_sum '[Ir1 S2 Br5]'
_cell_volume [309.7085]
_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
[
  Ir  Ir0  1  0.9655  0.0050  0.9954  1
  S  S1  1  0.4241  0.3970  0.3887  1
  S  S2  1  0.5071  0.6117  0.6033  1
  Br  Br3  1  0.0360  0.0952  0.3239  1
  Br  Br4  1  0.0446  0.3344  0.0847  1
  Br  Br5  1  0.4642  0.9638  0.0332  1
  Br  Br6  1  0.8872  0.6668  0.8949  1
  Br  Br7  1  0.8943  0.9260  0.6758  1
]