data_[Na3Au1Se3]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2601]
_cell_length_b [7.6567]
_cell_length_c [18.2814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [92.2268]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3AuSe3]
_chemical_formula_sum '[Na3 Au1 Se3]'
_cell_volume [735.7220]
_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  0.1774  0.4599  0.4481  1
  Na  Na1  1  0.5339  0.9185  0.4471  1
  Na  Na2  1  0.9381  0.1342  0.5850  1
  Au  Au3  1  0.6874  0.4969  0.5399  1
  Se  Se4  1  0.0299  0.8013  0.4055  1
  Se  Se5  1  0.4432  0.2204  0.5369  1
  Se  Se6  1  0.9668  0.7597  0.5375  1
]