data_[Ba4Be2H12Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.6690]
_cell_length_b [4.8461]
_cell_length_c [8.1686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2BeH6Au]
_chemical_formula_sum '[Ba4 Be2 H12 Au2]'
_cell_volume [327.3379]
_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
[
  Ba  Ba0  2  0.1356  0.5000  0.1338  1.0
  Ba  Ba1  2  0.1637  0.0000  0.6734  1.0
  Be  Be2  2  0.3991  0.5000  0.8991  1.0
  H  H3  4  0.4577  0.2607  0.8315  1.0
  H  H4  2  0.1058  0.5000  0.4728  1.0
  H  H5  2  0.2032  0.0000  0.3338  1.0
  H  H6  2  0.2257  0.5000  0.8392  1.0
  H  H7  2  0.4527  0.5000  0.0849  1.0
  Au  Au8  2  0.4038  0.0000  0.4005  1.0
]