data_[Be3Zn18Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.7366]
_cell_length_b [9.7366]
_cell_length_c [11.7512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Be(ZnAu2)6]
_chemical_formula_sum '[Be3 Zn18 Au36]'
_cell_volume [964.7734]
_cell_formula_units_Z [3]
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
[
  Be  Be0  3  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  18  0.0213  0.6037  0.7124  1.0
  Au  Au2  18  0.0245  0.8427  0.8374  1.0
  Au  Au3  18  0.0474  0.2013  0.4028  1.0
]