data_[Er16Ir4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ir  2.2000  1.3500  0.7650
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2932]
_cell_length_b [4.7026]
_cell_length_c [15.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er4IrAu]
_chemical_formula_sum '[Er16 Ir4 Au4]'
_cell_volume [607.9669]
_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
[
  Er  Er0  4  0.0325  0.2500  0.9202  1
  Er  Er1  4  0.0878  0.2500  0.2257  1
  Er  Er2  4  0.1332  0.2500  0.6639  1
  Er  Er3  4  0.1494  0.2500  0.4342  1
  Ir  Ir4  4  0.1909  0.7500  0.3174  1
  Au  Au5  4  0.2381  0.7500  0.5607  1
]