data_[Sr6Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6887]
_cell_length_b [5.9800]
_cell_length_c [10.0047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrAu3]
_chemical_formula_sum '[Sr6 Au18]'
_cell_volume [546.6608]
_cell_formula_units_Z [6]
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
[
  Sr  Sr0  4  0.1428  0.0000  0.4245  1.0
  Sr  Sr1  2  0.0000  0.0000  0.0000  1.0
  Au  Au2  8  0.1641  0.2482  0.7497  1.0
  Au  Au3  4  0.0892  0.5000  0.2551  1.0
  Au  Au4  4  0.1652  0.5000  0.0019  1.0
  Au  Au5  2  0.0000  0.5000  0.5000  1.0
]