data_[La10Au2Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.9911]
_cell_length_b [8.9911]
_cell_length_c [9.2085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [La5AuSe8]
_chemical_formula_sum '[La10 Au2 Se16]'
_cell_volume [744.4060]
_cell_formula_units_Z [2]
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
[
  La  La0  8  0.1316  0.7487  0.1148  1.0
  La  La1  2  0.0000  0.0000  0.5000  1.0
  Au  Au2  2  0.0000  0.5000  0.7500  1.0
  Se  Se3  8  0.0631  0.8140  0.7930  1.0
  Se  Se4  8  0.0807  0.6837  0.4298  1.0
]