data_[Au3Br9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [9.4744]
_cell_length_b [19.8165]
_cell_length_c [11.2690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [AuBr3]
_chemical_formula_sum '[Au3 Br9]'
_cell_volume [2052.6830]
_cell_formula_units_Z [3]
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
[
  Au  Au0  2  0.3129  0.4635  0.9221  1
  Au  Au1  1  0.0000  0.3863  0.0000  1
  Br  Br2  2  0.1227  0.3829  0.8340  1
  Br  Br3  2  0.2224  0.6215  0.6810  1
  Br  Br4  2  0.3612  0.5303  0.5962  1
  Br  Br5  1  0.0000  0.6259  0.5000  1
  Br  Br6  1  0.5000  0.4438  0.5000  1
  Br  Br7  1  0.5000  0.5476  0.0000  1
]