data_[Zr12H4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.2180]
_cell_length_b [12.1124]
_cell_length_c [3.2176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr3HAu]
_chemical_formula_sum '[Zr12 H4 Au4]'
_cell_volume [359.2494]
_cell_formula_units_Z [4]
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
[
  Zr  Zr0  8  0.2088  0.1277  0.5000  1
  Zr  Zr1  4  0.0000  0.2864  0.0000  1
  H  H2  4  0.2500  0.2500  0.0000  1
  Au  Au3  2  0.0000  0.0000  0.0000  1
  Au  Au4  2  0.0000  0.5000  0.5000  1
]