data_[Au3I1F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.8329]
_cell_length_b [18.4541]
_cell_length_c [5.7965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Au3IF2]
_chemical_formula_sum '[Au3 I1 F2]'
_cell_volume [510.7888]
_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
[
  Au  Au0  2  0.3236  0.5243  0.6818  1
  Au  Au1  1  0.0000  0.4477  0.0000  1
  I  I2  1  0.0000  0.6260  0.5000  1
  F  F3  2  0.3749  0.4389  0.2199  1
]