data_[Be2Fe4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2181]
_cell_length_b [2.8298]
_cell_length_c [4.5377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeFe2Au]
_chemical_formula_sum '[Be2 Fe4 Au2]'
_cell_volume [101.2502]
_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  2  0.2572  0.0000  0.7643  1
  Fe  Fe1  2  0.2397  0.5000  0.1995  1
  Fe  Fe2  2  0.4899  0.5000  0.0060  1
  Au  Au3  2  0.0132  0.5000  0.5303  1
]