data_[Ni4H4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.8974]
_cell_length_b [2.8974]
_cell_length_c [10.8656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ni2H2Au]
_chemical_formula_sum '[Ni4 H4 Au2]'
_cell_volume [91.2175]
_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
[
  Ni  Ni0  4  0.0000  0.0000  0.3324  1.0
  H  H1  4  0.0000  0.5000  0.2500  1.0
  Au  Au2  2  0.0000  0.0000  0.0000  1.0
]