data_[Na2Au1I1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7988]
_cell_length_b [7.7285]
_cell_length_c [8.2673]
_cell_angle_alpha [70.9120]
_cell_angle_beta [70.1918]
_cell_angle_gamma [69.3111]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2AuIBr6]
_chemical_formula_sum '[Na2 Au1 I1 Br6]'
_cell_volume [371.5857]
_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
[
  Na  Na0  1  0.5747  0.5385  0.4404  1.0
  Na  Na1  1  0.9001  0.0758  0.0259  1.0
  Au  Au2  1  0.1892  0.4848  0.1632  1.0
  I  I3  1  0.6469  0.9765  0.6775  1.0
  Br  Br4  1  0.1548  0.7282  0.3162  1.0
  Br  Br5  1  0.2488  0.2549  0.9882  1.0
  Br  Br6  1  0.4051  0.7500  0.7142  1.0
  Br  Br7  1  0.5017  0.2659  0.2880  1.0
  Br  Br8  1  0.8450  0.6847  0.0752  1.0
  Br  Br9  1  0.8721  0.2253  0.6496  1.0
]