data_[Ba1Ag2Ir1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6361]
_cell_length_b [6.9587]
_cell_length_c [8.8682]
_cell_angle_alpha [91.5300]
_cell_angle_beta [93.2917]
_cell_angle_gamma [109.5149]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaAg2IrBr8]
_chemical_formula_sum '[Ba1 Ag2 Ir1 Br8]'
_cell_volume [384.9019]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1.0
  Ag  Ag1  2  0.0058  0.4879  0.2554  1.0
  Ir  Ir2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.2182  0.7726  0.9820  1.0
  Br  Br4  2  0.2288  0.2398  0.8215  1.0
  Br  Br5  2  0.2528  0.2172  0.2113  1.0
  Br  Br6  2  0.2744  0.6935  0.4906  1.0
]