data_[Re1H2Ir1Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5082]
_cell_length_b [3.5082]
_cell_length_c [5.6367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ReH2IrAu]
_chemical_formula_sum '[Re1 H2 Ir1 Au1]'
_cell_volume [69.3741]
_cell_formula_units_Z [1]
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
[
  Re  Re0  1  0.0000  0.0000  0.5000  1
  H  H1  2  0.0000  0.5000  0.0000  1
  Ir  Ir2  1  0.5000  0.5000  0.5000  1
  Au  Au3  1  0.0000  0.0000  0.0000  1
]