data_[La6Si6Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1544]
_cell_length_b [4.4316]
_cell_length_c [18.9000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [La3Si3Au]
_chemical_formula_sum '[La6 Si6 Au2]'
_cell_volume [347.9577]
_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  2  0.0000  0.0000  0.0053  1
  La  La1  2  0.0000  0.5000  0.3130  1
  La  La2  2  0.0000  0.5000  0.6838  1
  Si  Si3  2  0.0000  0.0000  0.5660  1
  Si  Si4  2  0.0000  0.5000  0.1387  1
  Si  Si5  2  0.0000  0.5000  0.8578  1
  Au  Au6  2  0.0000  0.0000  0.4354  1
]