data_[Be16As12Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.5004]
_cell_length_b [6.5004]
_cell_length_c [12.7550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Be8As6Au]
_chemical_formula_sum '[Be16 As12 Au2]'
_cell_volume [466.7531]
_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
[
  Be  Be0  6  0.0000  0.3304  0.6215  1
  Be  Be1  6  0.0000  0.3376  0.2772  1
  Be  Be2  4  0.3333  0.6667  0.3787  1
  As  As3  6  0.0000  0.3745  0.4483  1
  As  As4  4  0.3333  0.6667  0.1929  1
  As  As5  2  0.0000  0.0000  0.2331  1
  Au  Au6  2  0.0000  0.0000  0.0286  1
]