data_[In1Au3Se5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.6212]
_cell_length_b [5.6212]
_cell_length_c [8.1207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [InAu3Se5]
_chemical_formula_sum '[In1 Au3 Se5]'
_cell_volume [222.2174]
_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
[
  In  In0  1  0.0000  0.0000  0.0000  1
  Au  Au1  3  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.3333  0.6667  0.1390  1
  Se  Se3  1  0.0000  0.0000  0.5000  1
]